Subject Description

1. A. Zunger and A. J. Freeman, "Combined Fourier Transform and Discrete Variational Approach to the Self-consistent Solution of the Electronic Band Structure Problem within the Local Density Formalism," Int. J. of Quantum Chem., Symp. 10, 383-403 (1976).(PDF)

2. A. Zunger and A. J. Freeman,"Self-consistent Numerical Basis Set LCAO Model for the Study of Electronic Properties of Solids in the Local Den¬sity Formalism," Phys. Rev. B. 15, 4716-4737 (1977).(PDF)

3. A. Zunger and A. J. Freeman,"Ground State Electronic Properties of Diamond in the Local Density Formalism," Phys. Rev. B. 15, 5049-5065 (1977).(PDF)

4. A. Zunger and A. J. Freeman,"Ground and Excited State Electronic Properties of LiF in the Local Density Model," Phys. Rev. B. 16, 2901-2926 (1977).(PDF)

5. A. Zunger and A. J. Freeman, "Local Density Formalism Approach to Cohesive Properties of Diamond, Boron Nitride and Lithium Fluoride," Int. J. of Quant. Chem. S11, 539-546 (1977).(PDF)

6. J. Ihm, A. Zunger, and M. L. Cohen,"A Momentum Space Formalism for the Total Energy of Solids Using Pseudopotentials," J. Phys. C 12, 4409-4421 (1979).(PDF)

7. A. Zunger, J. Perdew, and G. Oliver,"A Self-Interaction Corrected Approach to Many Electron Systems: Beyond the Local Spin Density Approximation," Solid State Commun. 34, 933 936 (1980).(PDF)

8. J. P. Perdew and A. Zunger,"Self-Interaction Correction To Density Functional Approximations For Many Electron Systems," Phys. Rev. B. 23, 5048 5079 (1981).(PDF)

9. P. Bendt and A. Zunger,"A New Approach for Solving the Density Functional Self-Consistent Field Problem," Phys. Rev. B. 26, 3114 3137 (1982).(PDF)

10. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals," Phys. Rev. B 81, 115311 (2010).(PDF)

11. S. Lany, A. Zunger,"Generalized Koopmans density functional calculations reveal deep acceptor state of NO in ZnO," Phys. Rev. B 81, 205209 (2010).(PDF)

12. L. Yu, A. Zunger,"Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials", Physical Review Letters 108, 068701 (2012).(PDF)

13. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy," Phy. Rev. B. 86, 235303 (2012).(PDF)

1. P. Bendt and A. Zunger,"Simultaneous Relaxation of Nuclear Geometries and Electronic Charge Densities in Electronic Structure Theories," Physical Review Letters 50, 1684-1688 (1983).(PDF)

2. S. Topiol, A. Zunger and M. Ratner,"The Use of Pseudopotentials within Local-Density Formalism Calculations for Atoms: Some Results for the First Row," Chem. Phys. Lett. 49, 367-373 (1977).(PDF)

3. A. Zunger and M. A. Ratner,"On the First Principles Hartree-Fock and Local Den¬sity Pseudopotentials," Chem. Phys. 30, 423-443 (1978).(PDF)

4. A. Zunger and M. L. Cohen,"A Density Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure," Physical Review Letters 41, 53-56 (1978).(PDF)

5. A. Zunger and M. L. Cohen,"A First Principles Non-Local Pseudopotential Approach to the Density Functional Formalism. I. Development and Appli¬cations to Atoms," Phys. Rev. B. 18, 5449-5472 (1978).(PDF)

6. A. Zunger, S. Topiol, and M. Ratner,"First Principles Pseudopotentials Model in the Local Density Formalism," Chem. Phys. 39, 75-90 (1979).(PDF)

7. A. Zunger and M. L. Cohen,"A First Principles Non-Local Pseudopotential Approach in the Density Functional Formalism. II. Applications to Elec¬tronic and Structural Properties of Solids," Phys. Rev. B. 20, 4082-4108 (1979).(PDF)

8. J. Ihm, A. Zunger, and M. L. Cohen,"A Momentum Space Formalism for the Total Energy of Solids Using Pseudopotentials," J. Phys. C 12, 4409-4421 (1979).(PDF)

9. A. Zunger and M. L. Cohen,"A Self-Consistent Pseudopotential Calculation of Bulk Properties of Mo and W," Phys. Rev. B. 19, 568-582 (1979).(PDF)

10. A. Zunger, G. P. Kerker, and M. L. Cohen,"Calculation of the Electronic Structure of Molybdenum in a First Principles Non-Local Pseudopotential Approach," Phys. Rev. B. 20, 581-593 (1979).(PDF)

11. G. P. Kerker, A. Zunger, M. L. Cohen, and M. Schluter,"A Solid State Approach to the Electronic Structure of Molecules: A Self-Consistent First-Principles Pseudo¬potential Calculation for O2," Solid State Commun. 32, 309-312 (1979).(PDF)

12. M. Schluter, A. Zunger, G. P. Kerker, K. M. Ho, and M. L. Cohen,"Reliability of Pseudopotential Charge Densities," Physical Review Letters 42, 540 (1979).(PDF)

13. A. Zunger,"Contemporary Pseudopotentials: Simple Reliability Criteria," J. Vac. Sci. Tech. 16, 1337 1348 (1979).(PDF)

14. A. Zunger,"Ground State Properties of Crystalline Si in a Density Functional Pseudo¬potential Approach," Phy. Rev. B. 21, 4785-4790 (1980).(PDF)

15. P. K. Lam, A. Zunger, and M. L. Cohen,"Analytic Representation for First Principles Pseudopotentials," Phy. Rev. B. 22, 1698-1708 (1980).(PDF)

16. A. Zunger,"Spin Dependent Correlated Atomic Pseudopotentials," Phys. Rev. B. 22, 649-662 (1980).(PDF)

17. A. Zunger, "A Pseudopotential Viewpoint of the Electronic and Structural Properties of Crystals," in Structure and Bonding in Crystals, edt. M. O'Keefe and A. Navrotsky, Academic Press, 1981, pp. 73 135.(PDF)

18. D. M. Wood and A. Zunger,"A New Method for Diagonalizing Large Matrices," J. Phys. A 18, 1343 1359 (1985).(PDF)

19. J. E. Bernard and A. Zunger,"Bonding Charge Density in GaAs," Physical Review Letters (Comment) 62, 2328 (1989).(PDF)

20. Z. W. Lu and A. Zunger, "The Electronic Charge Distribution in Crystalline Silicon: Comparison of Ab-Initio Theory and Experiment," Acta. Cryst. A. 48, 545-554 (1992).(PDF)

21. Z.W. Lu, A. Zunger, and M. Deutsch,"The Electronic Charge Distribution in Diamond, Silicon and Germanium," Phys. Rev. B. 47, 9385-9410 (1993).(PDF)

22. Z.W. Lu, A. Zunger, and A.G. Fox,"Comparison of Experimental and Theoretical Electronic Charge Distributions in γ-TiAl," Acta Metall. Mater 42, 3929-3943 (1994).(PDF)

23. Z. W. Lu, A. Zunger and M. Deutsch,"The Electronic charge Distribution in Crystalline Germanium," Phys. Rev. B. 52, 11,904-11,911 (1995).(PDF)

24. A. Zunger, "First Principles and Second Principles Pseudopotentials," edited by J. R. Chelikowsky and S.G.Louie, Kluger Academic Publishers, Boston, 173-187 (1996).(PDF)

25. H. Fu and A. Zunger,"Local-density-derived Semiempirical Nonlocal Pseudopotentials for InP with Applications to Large Quantum Dots," Phys. Rev. B. 55, 1642-1653 (1997).(PDF)

1. L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger,"The ‘Majority Representation’ of Alloy Electronic States," Physical Review Letters 80, 4725 (1998).(PDF)

2. A. Zunger, "First Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds," in NATO Advanced Study Institute on Statics and Dynamics of Alloy Phase Transformations, edited by P. Turchi and A. Gonis, Plenum Press, New York, 361-419 (1994).(PDF)

3. D.B. Laks, L.G. Ferreira, S. Froyen, and A. Zunger,"An Efficient Cluster Expansion for Substitutional Systems," Phys. Rev. B. 46, 12587-12605 (1992).(PDF)

4. D.B. Laks, S.-H. Wei, and A. Zunger,"Evolution of Alloy Properties with Long-Range Order," Physical Review Letters 69, 3766 (1992).(PDF)

5. A. Zunger, S. H. Wei, L. G. Ferreira, and J. E. Bernard,"Special Quasirandom Structures," Physical Review Letters 65, 353-356 (1990).(PDF)

6. L. G. Ferreira, A. A. Mbaye, and A. Zunger,"Chemical and Elastic Effects on Isostructural Phase Diagrams: the ε-G Approach," Phys. Rev. B. 37, 10547-10570 (1988).(PDF)

7. A. Zunger, S. H. Wei, A. A. Mbaye, and L. G. Ferreira,"A Novel Viewpoint on the Cu-Au Phase Diagram: The Interplay Between Fixed Ising Energies and Elastic Effects," Acta. Metall. 36, 2239-2248 (1988).(PDF)

8. L. G. Ferreira, S. H. Wei, and A. Zunger,"First-Principles Calculation of Alloy Phase Diagrams: The Renormalized Interaction Approach," Phys. Rev. B. 40, 3197-3231 (1989).(PDF)

9. S. H. Wei, L. G. Ferreira, and A. Zunger,"First-Principles Calculation of Temperature-Composition Phase Diagrams of Semiconductor Alloys," Phys. Rev. B. 41, 8240-8269 (1990).(PDF)

10. S. H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger,"Electronic Properties of Random Alloys: Special Quasirandom Structures," Phys. Rev. B. 42, 9622-9649 (1990).(PDF)

11. R. Magri, J. E. Bernard, and A. Zunger,"Predicting Structural Energies of Atomic Lattices," Phys. Rev. B. 43, 1593-1597 (1991).(PDF)

12. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"First Principles Statistical Mechanics of Structural Stability of Intermetallic Compounds," Phys. Rev. B. 44, 512-544 (1991).(PDF)

13. K. C. Hass, L. C. Davis, and A. Zunger,"Electronic Structure of Random Al0.5Ga0.5As Alloys: Test of the Special Quasirandom Structures Description," Phys. Rev. B. Rapid Communications 42, 3757-3760 (1990).(PDF)

14. R. Magri and A. Zunger,"A Real-space Description of the Semiconducting Band Gaps in Substitutional Systems," Phys. Rev. B. 44, 8672-8684 (1991).(PDF)

15. C. Wolverton, and A. Zunger,"Comparison of Two Cluster Expansion Methods for the Energetics of Transition Metal Alloys," Phys. Rev. B. 50, 10548-10560 (1994).(PDF)

16. C. Wolverton and A. Zunger,"An Ising-like description of structurally-relaxed ordered and disordered Alloys," Physical Review Letters 75, 3162 (1995).(PDF)

17. S. B. Zhang and A. Zunger,"The Method of Linear Combination of Structural Motifs for Predicting Surface Step Energies: Application to GaAs (001)," Phys. Rev. B. 53, 1343-1356 (1996).(PDF)

18. C. Wolverton, S. Froyen, S.H. Wei and A. Zunger,"Point-charge electrostatics in Disordered Alloys," Phys. Rev. B. 54, 7843-7856 (1996).(PDF)

19. C. Wolverton and A. Zunger,"Ni-Au: A testing ground for theories of phase stability," Comput. Mater. Sci. 8, 107-121 (1997).(PDF)

20. C. Wolverton and A. Zunger,"Invertible and non-invertible Alloys Ising Problems," Solid State Commun. 101, 519 (1997).(PDF)

21. L.G. Ferreira, C. Wolverton and A. Zunger,"Evaluating and improving the cluster variation method entropy functional for Ising alloys," J. Chem. Phys. 108, 2912 (1998).(PDF)

22. L.G. Ferreira, V. Ozolins and A. Zunger,"Fitting accurate interatomic pair potentials for bulk metallic alloys using unrelaxed LDA energies," Phys. Rev. B. 60, 1687-1696 (1999).(PDF)

23. A. Zunger, L.G. Wang, G. Hart and M. Sanati,"Obtaining Ising-like Expansions for Binary Alloys from First-Principles," Modeling and Simulations in Material Science and Engineering 10, 685-706 (2002).(PDF)

24. V. Blum and A. Zunger,"Mixed-Basis Cluster Expansion for Thermodynamics of bcc Alloys," Phys. Review B 70, 155108 (2004).(PDF)

25. G. Hart, V. Blum, M. Walorski and A. Zunger,"Genetic determination of first-principles Hamiltonians," Nature Materials 4, 391 (2005).(PDF)

26. V. Blum, G. Hart, M.J. Walorski and A. Zunger,"Using Genetic Algorithms to Map First-Principles Results to Model Hamiltonians," Physical Review B 72, 165,113 (2005).(PDF)

27. J. Z. Liu, G. Trimarchi, and A. Zunger,"Strain-Minimizing Tetrahedral Networks in Semiconductor Alloys," Physical Review Letters 99, 145,501 (2007).(PDF)

28. J.Z. Liu, A. Zunger,"Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film," Journal of Physics: Condensed Matter 21, 29540 (2009).(PDF)

29. V. Popescu, and A. Zunger,"Effective Band Structure of Random Alloys," Physical Review Letters 104, 236403 (2010).(PDF)

30. M.d’Avezac, R. Botts, M. J. Mohlenkamp, and A. Zunger,"Learning to Predict Physical Properties using Sums of Separable Functions," SIAM J. Sci. Comput., 33(6), 3381-3401 (2011).(PDF)

31. V. Popescu, A. Zunger,"Extracting E versus (k)over-right –arrow effective band structure from supercell calculations on alloys," Phy. Rev. B. 85, 085201 (2012).(PDF)

32. J. Deng, A. Zunger, J. Z. Liu,"Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices," Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

1. A. Zunger,"Small Periodic Cluster Calculation on Point Defect Problems in Hexagonal Layered Solids," J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

2. A. Zunger and A. J. Freeman,"Defect State Models for Localized Excitations in LiF," Physics Letters 60A, 456 (1977).(PDF)

3. U. Lindefelt and A. Zunger,"Quasi Bands in Green's Function Defect Models," Phys. Rev. B. 24, 5913 5931 (1981).(PDF)

4. U. Lindefelt and A. Zunger,"The Quasi Band Crystal Field Method for Calculating the Electronic Structure of Localized Defects in Solids," Phys. Rev. B. 26, 846 895 (1982).(PDF)

5. A. Zunger and U. Lindefelt,"Theory of Substitutional and Interstitial 3d Impurities in Silicon," Phys. Rev. B. Rapid Communications 26, 5989 5992 (1982).(PDF)

6. A. Zunger,"Applicability of the Local Density Theory to Interstitial Transition Metal Impurities in Silicon," Phys. Rev. B. ¬Rapid Communications 28, 3628 3631 (1983).(PDF)

7. L.G. Wang and A. Zunger,"Cluster Doping Approach for Wide-Gap Semiconductors," Phys. Rev. Lett. 90, 256401 (2003).(PDF)

8. S. Lany, A. Zunger,"Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs," Phys. Rev. B 78, 235104, (2008).(PDF)

9. S. Lany and A. Zunger,"Accurate prediction of defect properties in density functional supercell calculations," Modeling & Simulation Mat. Sci. Eng. 17, 084002 (2009).(PDF)

10. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals," Phys. Rev. B 81, 115311 (2010).(PDF)

1. L.W. Wang, and A. Zunger,"Solving Schrodinger’s Equation Around a Desired Energy: Application to Si Quantum Dots," J. Chem. Phys. (Letter section) 100, 2394-2397 (1994).(PDF)

2. Wang, and A. Zunger,"Electronic Structure Pseudopotential Calculations of Large (~1000 atoms) Si Quantum Dots," J. Phys. Chem. 98, 2158-2165 (1994).(PDF)

3. L.W. Wang, and A. Zunger,"Large Scale Electronic Structure Calculations Using the Lanczos Method," Computational Mater. Sci. 2, 326-340 (1994).(PDF)

4. L.W. Wang and A. Zunger,"A linear-combination-of-bulk-bands method for large-scale electronic structure calculations on strained heterostructures," Phys. Rev. B. 59, 15806-15818 (1999).(PDF)

5. K. Mader and A. Zunger,"Empirical atomic Pseudopotentials for AlAs/GaAs superlattices, alloys and Nanostructures," Phys. Rev. B. 50 17393-17405 (1994).(PDF)

6. L. W. Wang and A. Zunger,"LDA-derived Empirical Pseudopotentials," Phys. Rev. B. 51, 17398-17416 (1995).(PDF)

7. A. Franceschetti and A. Zunger,"GaAs quantum-structures: Comparison between direct pseudopotential and single-band truncated-crystal calculations," J. Chem. Phys. 104, 5572-5578 (1996).(PDF)

8. L. W. Wang and A. Zunger,"Pseudopotential-based multiband k•p method for 250,000-atom nanostructure systems," Phys. Rev. B. 54, 11417-11435 (1996).(PDF)

9. A. Zunger, "Pseudopotential Theory of Semiconductor Quantum Dots, Wires, and Films," in 23rd Conference on the Physics of Semiconductors, Edited by M. Scheffler and R. Zimmermann, World Science, Singapore, Vol. 2, p.1341-1348 (1996).(PDF)

10. H. Fu and A. Zunger,"Local-density-derived Semiempirical Nonlocal Pseudopotentials for InP with Applications to Large Quantum Dots," Phys. Rev. B. 55, 1642-1653 (1997).(PDF)

11. A. Franceschetti and A. Zunger,"Direct Pseudopotential Calculation of Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots," Physical Review Letters 78, 915-918 (1997).(PDF)

12. L.W. Wang, A. Franceschetti and A. Zunger,"Million-Atom Pseudopotential Calculation of Γ-X Mixing in GaAs/AlAs Superlattices and Quantum Dots," Physical Review Letters 78, 2819-2822 (1997).(PDF)

13. C. Pryor, J. Kim, L.W. Wang, A. Williamson and A. Zunger,"Comparison of two methods for describing the strain profiles in quantum dots," J. Appl. Phys. 83, 2548 (1998).(PDF)

14. A. Zunger, "How to describe the electronic structure of semiconductor quantum dots," Electrochem. Soc. Proc. 98-19, 259-268 (1999).(PDF)

15. A. Franceschetti, A. Williamson and A. Zunger,"Addition Spectra of Quantum Dots: The Role of Dielectric Mismatch," J. Phys. Chem (Letter Section) 104, 3398 (2000).(PDF)

16. A. Canning, L.W. Wang, A. Williamson and A. Zunger,"Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems," J. Comput. Phys. 160, 29 (2000).(PDF)

17. A. Zunger,"Pseudopotential Theory of Semiconductor Quantum-Dots," Phys. Stat. Sol. 224, 727-734 (2001).(PDF)

18. G. Bester, S. Nair and A. Zunger,"Pseudopotential Calculation of the Excitonic Fine-Structure of Million Atom Self-Assembled InGaAs/GaAs Quantum Dots," Phys. Rev. B, Rapid Communications 67, 161306 (2003).(PDF)

19. A. Zunger, A. Franceschetti,G. Bester, W.B. Jones, K. Kim, P.A. Graf, L.-W. Wang, A. Canning, O. Marques, C. Voemel, J. Dongarra, J. Langou, and S. Tomov,"Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures," J. of Physics, 46 (2006) 292-298.(PDF)

20. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy," Phy. Rev. B. 86, 235303 (2012).(PDF)

21. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"2D optical photon echo spectroscopy of a self-assembled quantum dot," Annalen Der Physik 525, 31-42 (2013).(PDF)

1. A. Franceschetti and A. Zunger,"The inverse band structure problem: find the atomic configuration with given electronic properties," Nature 402, 60 (1999).(PDF)

2. S.V. Dudiy and A. Zunger,"Searching for Alloy Configurations with Extreme Physical Properties: Genetic Algorithm Inverse Band Structure of Ga(P, N)," Physical Review Letters 97, 046401 (2006).(PDF)

3. G. Trimarchi, P. Graf, and A. Zunger,"Exploring the Configurational Space of Binary Alloys: Different Sampling for Different Cell Shapes," Physical Review B 74, 014204 (2006).(PDF)

4. M. d’Avezac and A. Zunger,"Finding the atomic configuration with a required physical property in multi-atom structures," J. Phys. Cond. Matt. (fast-track) 19, 402201 (2007).(PDF)

5. G. Trimarchi and A. Zunger,"The Global Space-Group Optimization Approach to Finding the Stablest Crystal Structure," Phys. Rev. B 75, 104,113 (2007).(PDF)

6. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"Design rules to achieve high-TC ferromagnetism in (Ga, Mn) As alloys" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

7. P. Piquini, P. A. Graf, and A. Zunger,"Band gap design of quarternary (In,Ga)(As,Sb) semiconductors via the inverse band structure approach," Physical Review Letters 100, 186403 (2008).(PDF)

8. M. d’Avezac and A. Zunger,"Identifying the minimum-energy atomic configuration on a lattice: a Lamarckian twist on Darwinian evolution," Phys. Rev. B 78, 064102 (2008).(PDF)

9. G. Trimarchi and A. Zunger,"Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au-Pd, Cd-Pt, Al-Sc, Cu-Pd, Pd-Ti, and Ir-N binary systems," J. Phys. Cond. Matt. 20, 295212 (2008).(PDF)

10. V. Mlinar, A. Zunger,"Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra," Phys. Rev. B 80, 035328 (2009).(PDF)

11. X.W. Zhang, G. Trimarchi, A. Zunger,"Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride", Phys. Rev. B 79, 092102 (2009).(PDF)

12. G. Trimarchi, A.J. Freeman, A. Zunger,"Predicting stable stoichiometries of compounds via evolutionary global space-group optimization," Phys. Rev. B 80,092101 (2009).(PDF)

13. X. Zhang, A. Zunger, and G. Trimarchi,"Structure predication and targeted synthesis: A new NanN2 diazenide crystalline structure," J. Chem. Physics 133, 194504 (2010).(PDF)

14. G. Trimarchi, A. Zunger,"Global Space-group Optimization Problem: Finding the Stablest Crystal Structure without Constraints (vol 75, 104113, 2007)", Phys. Rev. B 82, 219903 (2010).(PDF)

15. M.d’Avezac, R. Botts, M. J. Mohlenkamp, and A. Zunger,"Learning to Predict Physical Properties using Sums of Separable Functions," SIAM J. Sci. Comput., 33(6), 3381-3401 (2011).(PDF)

16. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors," Physical Review Letters 108, 027401 (2012).(PDF)

17. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures," Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

18. X. Zhang, V. Stevanovic, M. d’Avezac, S. Lany, A. Zunger,"Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics," Phy. Rev. B. 86, 014109 (2012).(PDF)

19. L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger,"Genetic design of enhanced valley splitting towards a spin qubit in silicon," Nature Communications 4, 2396 (2013).(PDF)

20. A. S. Mikhaylushkin, X. Zhang, A. Zunger,"Crystal structures and metastability of carbon-boron compounds C3B and C5B," Phy. Rev. B. 87, 094103 (2013).(PDF)

21. A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T. O. Mason, D. S. Ginley, A. Zunger,"Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach," J. Am. Chem. Soc. 135, 10048-10054 (2013).(PDF)

Subject Description

1. Z. W. Lu, S. H. Wei, A. Zunger, and L. G. Ferreira,"Ground State Structures of Intermetallic Compounds: A First-Principles Ising Model," Solid State Commun. 78, 583-588 (1991).(PDF)

2. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"First Principles Statistical Mechanics of Structural Stability of Intermetallic Compounds," Phys. Rev. B. 44, 512-544 (1991).(PDF)

3. A. Zunger,"Prediction of New Semiconductor and Transition Metal Structures and their Properties," Japan J. Appl. Phys. Suppl. 32-3, 14-21 (1993).(PDF)

4. Z. W. Lu, B. M. Klein and A. Zunger,"Ordering tendencies in Pd-Pt, Rh-Pt and Ag-Au alloys," J. Phase. Equilibria 16, 36 (1995).(PDF)

5. Z. W. Lu, B. M. Klein and A. Zunger,"Spin-polarization-induced structural selectivity in Pd3X and Pt3X (X=3d) compounds," Physical Review Letters 75, 1320-1323 (1995).(PDF)

6. V. Ozolins, C. Wolverton and A. Zunger,"Cu-Au, Ag-Au, Cu-Ag and Ni-Au intermetallics: First-principles study of phase diagrams and structures," Phys. Rev. B. 57, 6427 (1998).(PDF)

7. S. Muller and A. Zunger,"First-Principles Prediction of Yet Unobserved Ordered Structures in the Ag-Pd Phase-Diagram," Physical Review Letters 87, Article No. 165,502 (Oct. 2001).(PDF)

8. V. Blum and A. Zunger,"Mixed-Basis Cluster Expansion for Thermodynamics of bcc Alloys," Phys. Review B 70, 155108 (2004).(PDF)

9. M. Sanati, L.G. Wang and A. Zunger,"Adaptive Crystal Structures: CuAu and NiPt," Phys. Rev. Lett. 90, 045502 (2003).(PDF)

10. V. Blum and A. Zunger,"Structural Complexity in Binary bcc Ground States – the case of bcc Mo-Ta," Physical Review B, Rapid Communications 69, 020103 (2004).(PDF)

11. V. Blum and A. Zunger,"Prediction of ordered structures in bcc binary systems Mo, Nb, Ta and W from first-principles search of ~3,000,000 possible configurations," Physical Review B Rapid Communications 72, 020104 (2005).(PDF)

12. S.V. Barabash, V. Blum, S. Muller and A. Zunger,"Prediction of Unusual Stable Ordered Structures of Au-Pd Alloys Via a First-Principles Cluster Expansion," Physical Review B 74, 035108 (2006).(PDF)

13. S. Barthlein, G.L.W. Hart, A. Zunger, and S. Muller,"Reinterpreting the Cu-Pd Phase Diagram Based on New-Ground-State Predictions," J. Phys. Cond. Matt. (fast-track) 19, 032,201 (2007).(PDF)

14. G. Trimarchi and A. Zunger,"Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au-Pd, Cd-Pt, Al-Sc, Cu-Pd, Pd-Ti, and Ir-N binary systems," J. Phys. Cond. Matt. 20, 295212 (2008).(PDF)

15. X. Zhang, A. Zunger,"Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressure," Physical Review Letters 104, 245501 (2010).(PDF)

16. X. Zhang, V. Stevanovic, M. d’Avezac, S. Lany, A. Zunger,"Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics," Phy. Rev. B. 86, 014109 (2012).(PDF)

17. R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T. O. L. Sunde, D. Chon, K. R. Poeppelmeier, A. Zunger,"Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds", Nature Chemistry 7, 308-316 (2015).(PDF)

18. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger" Design and discovery of a novel Half‐Heusler transparent hole conductor made of all metallic heavy elements" Nature Communication (In Press)(PDF)

1. A. Zunger,"Structural Stability of 495 Binary Compounds," Physical Review Letters 44, 582 586 (1980).(PDF)

2. A. Zunger,"Systematization of the Crystal Structure of all Binary AB Compounds: A Pseudopotential Orbital Radii Approach," Phys. Rev. B. 22, 5839-5872 (1980).(PDF)

3. A. Zunger, "A Pseudopotential Viewpoint of the Electronic and Structural Properties of Crystals," in Structure and Bonding in Crystals, edt. M. O'Keefe and A. Navrotsky, Academic Press, 1981, pp. 73 135.(PDF)

4. A. Zunger,"Pseudopotential and All-Electron Atomic Core Size Scales," J. Chem. Phys. 74, 4209-4211 (1981).(PDF)

5. A. Zunger,"Phenomenology of the Crystal Structures of Transition Atom Binary Compounds," Physical Review Letters 47, 1086 (1981).(PDF)

6. V. Singh and A. Zunger,"Phenomenology of Solid Solubilities and Ion Implantation Sites: An Orbital Radii Approach," Phys. Rev. B. 25, 907 922 (1982).(PDF)

7. J. C. Phillips, A. Zunger, A. N. Bloch, and J. R. Chelikowsky,"Structural Stability of Crystalline Compounds," Physical Review Letters (Comment) 55, 260 (1985).(PDF)

8. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"Predictions and Systematizations of the Zincblende-Wurtizite Structural Energies in Binary Octet Compounds," Phys. Rev. B. Rapid Communications 45, 12130-12133 (1992).(PDF)

9. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"The Zincblende-Wurtizite Polytypism in Semiconductors," Phys. Rev. B. 46, 10086-10097 (1992).(PDF)

10. X. Zhang, A. Zunger,"Diagrammatic separation of different crystal structures of A2BX4 compounds without energy minimization: a pseudopotential orbital radii approach," Advanced Functional Materials 20, 1944-1952 (2010).(PDF)

1. A. Franceschetti and A. Zunger,"The inverse band structure problem: find the atomic configuration with given electronic properties," Nature 402, 60 (1999).(PDF)

2. A. Zunger,"Theoretical predictions of electronic materials and their properties", Current Opinion in Solid State & Materials Science 3, 32 (1998).(PDF)

3. A. Zunger,"Quantum Architecture of Novel Solids," Annalen der Physik 10, 89-94 (2001).(PDF)

4. S.V. Dudiy and A. Zunger,"Searching for Alloy Configurations with Extreme Physical Properties: Genetic Algorithm Inverse Band Structure of Ga(P, N)," Physical Review Letters 97, 046401 (2006).(PDF)

5. A. Franceschetti, S. Dudiy, S. Barabash, A. Zunger and M. vanSchiffgaarde,"First-Principles Combinatorial Design of Transition Temperature in Multicomponent Systems: The Case of Mn in GaAs," Physical Review Letters 97, 047202 (2006).(PDF)

6. M. d’Avezac and A. Zunger,"Finding the atomic configuration with a required physical property in multi-atom structures," J. Phys. Cond. Matt. (fast-track) 19, 402201 (2007).(PDF)

7. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"Design rules to achieve high-TC ferromagnetism in (Ga, Mn) As alloys" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

8. P. Piquini, P. A. Graf, and A. Zunger,"Band gap design of quarternary (In,Ga)(As,Sb) semiconductors via the inverse band structure approach," Physical Review Letters 100, 186403 (2008).(PDF)

9. P. Piquini and A. Zunger,"Using superlattice ordering to reduce the band gap of random (In,Ga)As/InP alloys to a target value via the inverse band structure approach," Phys. Rev. B, Rapid Communication 78, 161302, (2008).(PDF)

10. X. Zhang, A. Zunger, and G. Trimarchi,"Structure predication and targeted synthesis: A new NanN2 diazenide crystalline structure," J. Chem. Physics 133, 194504 (2010).(PDF)

11. L. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H. A. S. Platt, J. F. Wager, D. A. Keszler, and A. Zunger,"Iron Chalcogenide Photovoltaic Absorbers," Advanced Energy Materials 1, 748-753 (2011).(PDF)

12. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poeppelmeier, K. Biswas, S. Lany, A. Zunger,"Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study," Phy. Rev. B. 84, 165116 (2011).(PDF)

13. J. D. Perkins, T. R. Paudel, A. Zakutayev, P. F. Nidone, P. A. Parilla, D. L. Young, S. Lany, D. S. Ginley, A. Zunger, N. H. Perry, Y. Tang, M. Grayson, T. O. Mason, J. S. Bettinger, Y. Shi, and M. F. Toney,"Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels," Phy. Rev. B. 84, 205207 (2011).(PDF)

14. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors," Physical Review Letters 108, 027401 (2012).(PDF)

15. L. Zhang, M. d’Avezac, J.W. Luo, A. Zunger,"Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires," Nanoletters 12, 984-991 (2012).(PDF)

16. L. Yu, A. Zunger,"Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials", Physical Review Letters 108, 068701 (2012).(PDF)

17. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures," Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

18. L. Yu, R. S. Kokenyesi, D. A. Keszler, A. Zunger,"Inverse Design of High Absorption Thin-Film Photovoltaic Materials," Advanced Energy Materials 3, 43-48 (2013).(PDF)

19. L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger,"Genetic design of enhanced valley splitting towards a spin qubit in silicon," Nature Communications 4, 2396 (2013).(PDF)

20. A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T. O. Mason, D. S. Ginley, A. Zunger,"Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach," J. Am. Chem. Soc. 135, 10048-10054 (2013).(PDF)

21. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger" Design and discovery of a novel Half‐Heusler transparent hole conductor made of all metallic heavy elements" Nature Communication (In Press)(PDF)

22. Qihang Liu, Xiuwen Zhang, Hosub Jin, Kanber Lam2 Jino Im, Arthur J.Freeman and Alex Zunger"Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization" Phys. Rev B 91, 235204 (2015).(PDF)

Subject Description

1. A. Franceschetti and A. Zunger,"Exciton dissociation and interdot transport in CdSe quantum-dot molecules," Physical Review B. 63, Article Number 153,304 (2001).(PDF)

2. A.J. Williamson, A. Franceschetti and A. Zunger,"Multi-Excitons in Self-Assembled InAs/GaAs Dots: A Pseudopotential Many-Body Approach," Europhysics Letters 53, 59 (2001).(PDF)

3. J. Shumway, A. Franceschetti and A. Zunger,"Correlation vs. mean-field contributions to excitons, multi-excitons, and charging energies in semiconductor quantum dots," Physical Review B. 63, Article No.155,316 (2001).(PDF)

4. E.P.A.M. Bakkers, Z. Hens, A. Zunger, A. Franceschetti, L.P. Kouwenhoven, L. Gurevich, D. Vanmaekelbergh,"Shell tunneling spectroscopy of the single-particle energy levels of insulating quantum dots," Nanoletters 1, 551-556 (2001).(PDF)

5. A. Zunger and G. Bester,"Theory of Excitons, Charged-Excitons, Exciton Fine-Structure and Entangled Excitons in Self-Assembled Semiconductor Quantum-Dots," Physica E 21, 204-210 (2004).(PDF)

6. G. Bester, J. Shumway and Alex Zunger,"Theory of Excitonic Spectra and Entanglement in Dot Molecules," Physical Review Letters 93, 047401 (2004).(PDF)

7. G. Bester, J. Shumway and A. Zunger,"Broken Symmetry and Quantum Entanglement of an Exciton in InAs/GaAs Quantum Dot Molecules," Physical Review B 71, 075325 (2005).(PDF)

8. G. Bester and A. Zunger,"Electric Field Control and Optical Signature of Entanglement in Quantum Dot Molecules," Physical Review B 72, 165,334 (2005).(PDF)

9. L. He, G. Bester and A. Zunger,"Electronic Asymmetry in Self-Assembled Quantum Dot Molecules Made of Identical InAs/GaAs Quantum Dots," Physical Review B, Rapid Communications 72, 081,311 (2005).(PDF)

10. L. He, G. Bester and A. Zunger,"Singlet-Triplet Splitting Correlation and Entanglement for two electrons in dot molecules," Physical Review B 72, 195,307 (2005).(PDF)

11. A. Franceschetti, L.W. Wang, G. Bester and A. Zunger,"Confinement-Induced vs. Correlation-Induced Electron Localization in Model Semiconductor Nano Circuits," Nanoletters 6, 1069 (2006).(PDF)

12. L. He and A. Zunger,"Electronic Structures of (In,Ga)As/GaAs Quantum Dot Molecules Made of Dots with Dissimilar Sizes," Phys. Rev. B 75, 075,330 (2007).(PDF)

13. L. He, G. Bester, Z. Xu, and A. Zunger,"Calculation of near-field scanning optical images of exciton, charged-exciton, and multiexciton wave functions in self-assembled InAs/GaAs quantum dots," Phys. Rev. B 76, 035,313 (2007)(PDF)

14. M. Ediger, G. Bester, B. D. Gerardot, A. Badolato, P. M. Petroff, K. Karrai, A. Zunger, and R. J. Warburton,"Fine Structure of Negatively and Positively Charged Excitons in Semiconductor Quantum Dots: Electron-Hole Asymmetry," Physical Review Letters 98, 036,808 (2007).(PDF)

15. M. Ediger, G. Bester, A. Badolato, P. M. Petroff, K. Karrai, A. Zunger, and R. J. Warburton,"Peculiar Many-Body Effects Revealed in the Spectroscopy of Heavily Charged Quantum Dots," Nature Physics 3, 774-779 (2007).(PDF)

16. G. Bester, D. Reuter, L. He, A. Zunger, P. Kailuweit, A. D. Wieck, U. Zeitler, J. C. Maan, O. Wibbelhoff, and A. Lorke,"Experimental imaging and atomistic modeling of electron and hole quasiparticle wave functions in InAs/GaAs quantum dots," Phys. Rev. B 76, 075,338 (2007).(PDF)

17. V. Mlinar, A. Franceschetti, A. Zunger,"Rules of peak multiplicity and peak alignment in multiexcitonic spectra of (In,Ga)As quantum dots," Phys. Rev. B, Rapid Communications 79, 121307 (2009).(PDF)

18. V. Mlinar, A. Zunger,"Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra," Phys. Rev. B 80, 035328 (2009).(PDF)

19. V. Mlinar, A Zunger,""Internal electronic structure and fine structure of multiexcitons in semiconductor quantum dots, Phys. Rev. B 80, 205311(2009).(PDF)

1. L.W. Wang and A. Zunger,"Dielectric Constants of Silicon Quantum Dots," Physical Review Letters 73, 1039-1041 (1994).(PDF)

2. L.W. Wang and A. Zunger, "Pseudopotential Theory of Nanometer Silicon Quantum Dots," Chapter in Studies in Surface Science and Catalysis, Eds. P. V. Kamat and D. Meisel, Elsevier Science Vol. 103, p. 161-207 (1996).(PDF)

3. A. Zunger and L. W. Wang,"Theory of Silicon Nanostructures," Appl. Surface Science, 102, 350-359 (1996).(PDF)

4. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"Short-range vs. long-range electron-hole exchange interactions in semiconductor quantum dots," Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

5. F. Reboredo, A. Franceschetti and A. Zunger,"Excitonic transitions and exchange-splitting in Si quantum-dots," App. Phys. Lett. 75, 2972 (1999).(PDF)

6. A. Franceschetti, L.W. Wang and A. Zunger,"Comment on quantum confinement and optical band gaps of Si nanocrystals," Physical Review Letters 83, 1269 (1999).(PDF)

7. F.A. Reboredo, A. Franceschetti and A. Zunger,"Dark excitons due to direct Coulomb interactions in Si quantum dots," Phys. Rev. B. 61, 13,073 (2000).(PDF)

8. A. Franceschetti, A. Williamson and A. Zunger,"Addition Spectra of Quantum Dots: The Role of Dielectric Mismatch," J. Phys. Chem (Letter Section) 104, 3398 (2000).(PDF)

9. A. Franceschetti and A. Zunger,"Hund’s Rule, Spin-Blocade and the Aufbau Principle in Strongly-Confined Semiconductor Quantum Dots," Europhysics Letters 50, 243 (2000).(PDF)

10. F.A. Reboredo and A. Zunger,"L-to-X crossover in the conduction band minimum of Ge quantum dots," Physical Review B. Rapid Communication 62, R2275 (2000).(PDF)

11. F.A. Reboredo and A. Zunger,"Surface-passivation-induced optical changes in Ge quantum-dots," Physical Review B. 63, Article No.235,314 (2001).(PDF)

12. J-.W. Luo, A. Franceschetti, A. Zunger,"Direct-Bandgap InAs Quantum-Dots Have Long-Range Electron-Hole Exchange whereas Indirect Gap Si Dots Have Short-Range Exchange," Nanoletters 9, 2648-2653 (2009).(PDF)

13. J.-W. Luo, G. Bester, A. Zunger,"Atomistic description of the relative roles of long and short-range electron-hole exchange interactions in quantum dots," New J. Phys. 11, 123024 (2009).(PDF)

14. J.W. Luo and A. Zunger,"Matrix-embedded silicon quantum dots for photovoltaic applications: a theoretical study of critical factors," Energy & Environment Science 4, 2546-2557 (2011).(PDF)

1. L. W. Wang and A. Zunger,"Pseudopotential calculations of nanoscale CdSe quantum dots," Phys. Rev. B. 53, 9579-9582 (1996).(PDF)

2. H. Fu and A. Zunger,"InP Quantum Dots: Electronic Structure, Surface Effects, and the Redshifted Emission," Phys. Rev. B. 56, 1496-1508 (1997).(PDF)

3. O.I. Mii, H.M. Cheong, H. Fu, A. Zunger, J.R. Sprague, A. Mascarenhas, and A.J. Nozik,"Size-dependent Spectroscopy of InP Quantum Dots," J. Phys. Chem. B 101, 4904-4912 (1997).(PDF)

4. H. Fu and A. Zunger,"Quantum-size effects on the pressure-induced direct-to-indirect band gap transition in InP quantum dots," Physical Review Letters 80, 5397 (1998).(PDF)

5. H. Fu and A. Zunger,"Excitons in InP Quantum Dots," Phys. Rev. B. Rapid Communication 57, R15064 (1998).(PDF)

6. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"Short-range vs. long-range electron-hole exchange interactions in semiconductor quantum dots," Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

7. L.W. Wang and A. Zunger,"High Energy Excitonic Transitions in CdSe Quantum Dots," J. Phys. Chem. (Letter section) 102 6449 (1998).(PDF)

8. H. X. Fu, V. Ozolins and A. Zunger,"Phonons in GaP quantum dots," Phys. Rev. B. 59, 2881-2887 (1998).(PDF)

9. A. J. Williamson and A. Zunger,"InAs quantum dots: predicted electronic structure of free standing versus GaAs embedded structures," Phys. Rev. B. 59, 15819-15824 (1999).(PDF)

10. A.J. Williamson, A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"Indirect band gaps in quantum dots made of direct-gap bulk materials," J. Elect. Mater. 28, 414-425 (1999).(PDF)

11. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"Many-body pseudopotential theory of excitons in InP and CdSe quantum dots," Phys. Rev. B. 60, 1819 (1999).(PDF)

12. A.J. Williamson and A. Zunger,"A pseudo potential study of electron-hole excitations in colloidal, free-standing InAs quantum dots," Phys. Rev. B. 61, 1978-1991 (2000).(PDF)

13. A. Franceschetti and A. Zunger,"Pseudopotential Calculations of Electron and Hole Addition Spectra of InAs, InP and Si Quantum Dots," Phys. Rev. B. 62, 2614 (2000).(PDF)

14. A. Franceschetti and A. Zunger,"Addition Energies and Quasi-Particle gaps of CdSe nanocrystals," Appl. Phys. Lett., 76, 1731 (2000).(PDF)

15. A. Franceschetti and A. Zunger,"Hund’s Rule, Spin-Blocade and the Aufbau Principle in Strongly-Confined Semiconductor Quantum Dots," Europhysics Letters 50, 243 (2000).(PDF)

16. A. Franceschetti and A. Zunger,"Optical transitions in charged CdSe quantum dots," Physical Review B. Rapid Communications 62, R16287 (2000).(PDF)

17. A. Franceschetti and A. Zunger,"Exciton dissociation and interdot transport in CdSe quantum-dot molecules," Physical Review B. 63, Article Number 153,304 (2001).(PDF)

18. E.P.A.M. Bakkers, Z. Hens, A. Zunger, A. Franceschetti, L.P. Kouwenhoven, L. Gurevich, D. Vanmaekelbergh,"Shell tunneling spectroscopy of the single-particle energy levels of insulating quantum dots," Nanoletters 1, 551-556 (2001).(PDF)

19. M. Califano, G. Bester and A. Zunger,"Prediction of a Shape-Induced Enhancement in the Hole Relaxation in Nanocrystals," Nanoletters 3, 1197-1202 (2003).(PDF)

20. L.W. Wang, M. Califano, A. Zunger and A. Franceschetti,"Pseudopotential Theory of Auger Processes in CdSe Quantum Dots," Physical Review Letters 91, 056404 (2003).(PDF)

21. M. Califano, A. Franceschetti and A. Zunger,"Efficient Inverse Auger Recombination at Threshold in CdSe Nanocrystals," Nanoletters 4, 525-531 (2004).(PDF)

22. M. Califano, A. Franceschetti and A. Zunger,"Direct Carrier Multiplication due to Inverse Auger Scattering in CdSe Quantum Dots," Appl. Phys. Letters 84, 2409 (2004).(PDF)

23. M. Califano, A. Franceschetti and A. Zunger,"Temperature-Dependence of Excitonic Radiative Decay in CdSe Quantum Dots: The Role of Surface Hole Traps," Nanoletters 5, 2360 (2005).(PDF)

24. J. An, A. Franceschetti, S. Dudiy and A. Zunger,"The Peculiar Electronic Structure of PbSe," Nanoletters 6, 2728 (2006).(PDF)

25. A. Franceschetti, J. An and A. Zunger,"Impact Ionization Can Explain Carrier Multiplication in PbSe Quantum Dots," Nanoletters 6, 2191 (2006).(PDF)

26. G. Bester, A. Zunger, X. Wu and D. Vanderbilt,"The Nonlinear Peizoelectric Effect," Physical Review B Rapid Communication 74, 081305 (2006).(PDF)

27. J. M. An, A. Franceschetti, and A. Zunger,"Electron and hole addition energies in PbSe quantum dots," Phys. Rev. B 76, 045,401 (2007).(PDF)

28. J. M. An, A. Franceschetti, and A. Zunger,"Pauli Blocking Versus Electrostatic Attenuation of Optical Transition Intensities in Charged PbSe Quantum Dots," Phys. Rev. B Rapid Communication 76, 161310 (2007).(PDF)

29. J. M. An, A. Franceschetti, and A. Zunger,"The excitonic exchange splitting and radiative lifetime in PbSe quantum dots," Nanoletters 7, 2129-2135 (2007).(PDF)

30. M. Califano, A. Franceschetti and A. Zunger,"Lifetime and Polarization of the Radiative Decay of Excitons, Biexcitons and Trions in CdSe Nanocrustal Quantum Dots," Phys. Rev. B 75, 115,401 (2007).(PDF)

31. J. M. An, A. Franceschetti, and A. Zunger,"Excited-state relaxation in PbSe quantum dots," J. Chem. Phys. 128, 164720 (2008).(PDF)

32. C. Curutchet, A. Franceschetti, A. Zunger; and G. D. Scholes,"Examining Förster Energy Transfer for Semiconductor Nanocrystalline Quantum Dot Donors and Acceptors," J. Phys. Chem. C 11, 13336-13342 (2008).(PDF)

33. J.-W. Luo, A. Franceschetti, and A. Zunger,"Quantum-size-induced electronic transitions in quantum dots: Indirect band-gap GaAs," Phys. Rev. B 78, 035306 (2008).(PDF)

34. J.-W. Luo, A. Franceschetti, and A. Zunger,"Carrier multiplication in semiconductor nanocrystals: Theoretical screening of candidate materials," Nanoletters 8, 3174-3181, (2008).(PDF)

35. A. Franceschetti, J.W. Luo, J.M. An, and A. Zunger."Origin of one-photon and two-photon optical transitions in PbSe nanocrystals," Phys. Rev. B and Rapid Communications 79, 241,311 (2009).(PDF)

36. J.-W. Luo, A. Franceschetti, A. Zunger,"Nonmonotonic size dependence of the dark/bright exciton splitting in GaAs nanocrystals" Phys. Rev. B, Rapid Communications 79, 201301 (2009).(PDF)

37. J-.W. Luo, A. Franceschetti, A. Zunger,"Direct-Bandgap InAs Quantum-Dots Have Long-Range Electron-Hole Exchange whereas Indirect Gap Si Dots Have Short-Range Exchange," Nanoletters 9, 2648-2653 (2009).(PDF)

38. J.-W. Luo, G. Bester, A. Zunger,"Atomistic description of the relative roles of long and short-range electron-hole exchange interactions in quantum dots," New J. Phys. 11, 123024 (2009).(PDF)

1. A.J. Williamson A. Zunger, and A. Canning,"Prediction of a strain-induced conduction-band minimum in embedded quantum dots," Phys. Rev. B. Rapid Communications 57, R4253 (1998).(PDF)

2. J. Kim, L.W. Wang and A. Zunger,"Comparison of the electronic structure of InAs/GaAs pyramidal quantum dots with different facet orientations," Phys. Rev. B. Rapid Communications 57, R9408 (1998).(PDF)

3. A. J. Williamson and A. Zunger,"Effect of interfacial states on the binding energies of electrons and holes in InAs/GaAs quantum dots," Phys. Rev. B. 58, 6724-6727 (1998).(PDF)

4. L.W. Wang, J. Kim and A. Zunger,"Electronic structures of [110] faceted 'self-assembled' Pyrmidal InAs/GaAs quantum dots," Phys. Rev. B. 59, 5678-5687 (1999).(PDF)

5. A. J. Williamson and A. Zunger,"InAs quantum dots: predicted electronic structure of free standing versus GaAs embedded structures," Phys. Rev. B. 59, 15819-15824 (1999).(PDF)

6. A.J. Williamson, L.W. Wang and A. Zunger,"Theoretical Interpretation of the Experimental Electronic Structure of Lens-Shaped, Self-Assembled InAs/GaAs Quantum-Dots," Phys. Review B. 62, 12,963 (2000).(PDF)

7. A.J. Williamson, A. Franceschetti and A. Zunger,"Multi-Excitons in Self-Assembled InAs/GaAs Dots: A Pseudopotential Many-Body Approach," Europhysics Letters 53, 59 (2001).(PDF)

8. J. Shumway, A.J. Williamson, A. Zunger, A. Passaeso, M. DeGiorgi, R. Cingolani, M. Catalano and P. Crozier,"Electronic structure consequences of In/Ga composition variations in self-assembled InGaAs/GaAs alloy quantum dots," Physical Review B. 64, Article No. 125,302 (2001).(PDF)

9. D. Regelman, E. Dekel, D. Gershoni, E. Ehrenfroind, A.J. Williamson, J. Shumway and A. Zunger,"Optical Spectroscopy of single quantum dots at a tunable positive, neutral, and negative charge states," Physical Review B. 64, Article No. 165,301 (2001).(PDF)

10. G. Bester, S. Nair and A. Zunger,"Pseudopotential Calculation of the Excitonic Fine-Structure of Million Atom Self-Assembled InGaAs/GaAs Quantum Dots," Phys. Rev. B, Rapid Communications 67, 161306 (2003).(PDF)

11. G. Bester and A. Zunger,"Compositional and Size-Dependent Spectroscopic Shifts due to Charged Excitons in Self-Assembled InGaAs/GaAs Quantum Dots," Physical Review B 68, 073309 (2003).(PDF)

12. A. Zunger and G. Bester,"Theory of Excitons, Charged-Excitons, Exciton Fine-Structure and Entangled Excitons in Self-Assembled Semiconductor Quantum-Dots," Physica E 21, 204-210 (2004).(PDF)

13. L. He, G. Bester and A. Zunger,"Strain-induced interfacial hole-localization in self-assembled quantum dots: compressive InAs/GaAs vs. tensile InAs/InSb," Physical Review B 70, 235316 (2004).(PDF)

14. G. Bester and A. Zunger,"Cylindrically Shaped Zincblende Semiconductor Quantum Dots Do Not Have Cylindrical Symmetry: Atomistic Symmetry, Atomic Relaxation and Piezoelectric Effects," Physical Review B 71, 045318 (2005).(PDF)

15. L. He, G. Bester and A. Zunger,"Prediction of an Excitonic Ground State in InAs/InSb Quantum Dots," Physical Review Letters 94, 016801-01 (2005).(PDF)

16. L. He, G. Bester and A. Zunger,"Electronic Phase Diagrams of Carriers in Self-Assembled InAs/GaAs Quantum Dots: Violation of Hund’s Rule and the Aufbau Principle for Holes," Physical Review Letters 95, 246,804 (2005).(PDF)

17. L. He and A. Zunger,"Multiple Charging of InAs/GaAs Quantum Dots by Electrons or Holes: Addition Energies and Ground State Configurations," Physical Review B 73, 115,324 (2006).(PDF)

18. G.A. Narvaez, G. Bester and A. Zunger,"Pressure Effects on Neutral and Charged Excitons in Self-Assembled (InGa)As/GaAs Quantum Dots," Phys. Rev. B Rapid Communications 72, 041307 (2005).(PDF)

19. G.A. Narvaez, G. Bester and A. Zunger,"Excitons, Biexcitons and Trions in Self-Assembled InGaAs/GaAs Quantum Dots: Recombination Energies, Polarization and Radiative Lifetimes vs. Dot Height," Physical Review B 72, 245,318 (2005).(PDF)

20. G.A. Narvaez, G. Bester and A. Zunger,"Dependence of the Electronic Structure of Self-Assembled InGaAs/GaAs Quantum Dots on Height and Composition," Journal of Applied Physics 98, 043,708 (2005).(PDF)

21. G. Narvaez and A. Zunger,"Nominally-Forbidden Interband Optical Transitions in Quantum Dots," Physical Review B 74, 045316 (2006)(PDF)

22. G. Bester, A. Zunger, X. Wu and D. Vanderbilt,"Importance of Piezoelectric Properties of InAs/GaAs Quantum Dots," Physical Review Letters 96, 187602 (2006).(PDF)

23. G. Bester, A. Zunger, X. Wu and D. Vanderbilt,"The Nonlinear Peizoelectric Effect," Physical Review B Rapid Communication 74, 081305 (2006).(PDF)

24. G. A. Narvaez, L.X. He, G. Bester, and A. Zunger,"Theoretical Predictions of the Electronic and Optical Properties of Single and Coupled (In,Ga)As/GaAs Quantum Dots," Physica E-Low-Dimensional Systems & Nanostructures 32, 93-96 (2006).(PDF)

25. G.A. Narvaez, G. Bester, A. Franceschetti, and A. Zunger,"Excitonic Exchange Effects on the Radiative Decay Time of Monoexcitons and Biexcitons in Quantum Dots," Phys. Rev. B 74, 205422 (2006)(PDF)

26. G.A. Narvaez and A. Zunger,"Calculation of Conoduction-to-Conduction and Valence-to-Valence Transitions Between Bound States in (In,Ga)As/GaAs Quantum Dots," Phys. Rev. B 75, 085,306 (2007)(PDF)

27. G. Bester, D. Reuter, L. He, A. Zunger, P. Kailuweit, A. D. Wieck, U. Zeitler, J. C. Maan, O. Wibbelhoff, and A. Lorke,"Experimental imaging and atomistic modeling of electron and hole quasiparticle wave functions in InAs/GaAs quantum dots," Phys. Rev. B 76, 075,338 (2007).(PDF)

28. L. He, M. Gong, C.-F. Li, G.-C. Guo, and A. Zunger,"Highly-reduced fine-structure splitting in InAs/InP quantum dots offering efficient on-demand 1.55 µm entangled photon emitter," Physical Review Letters 101, 157405 (2008).(PDF)

29. V. Popescu, G. Bester, M.C. Hanna, and A. Zunger."Theoretical and experimental examination of the intermediate-band concept for strain-balanced (In,Ga)As/Ga(As,P) quantum dot solar cells" Phys. Rev. B 78, 205321, (2008).(PDF)

30. J.W. Luo, G. Bester, and A. Zunger,"Atomistic Pseudopotential Calculations of Thickness Fluctuation GaAs Quantum Dots," Phys. Rev. B 79, 125329 (2009).(PDF)

31. V. Popescu, G. Bester, A. Zunger,"Coexistence and coupling of zero-dimensional, two-dimensional, and continuum resonancs in nanostructures," Phys. Rev. B 80, 045327 (2009).(PDF)

32. V. Popescu, G. Bester, A. Zunger,"Strain-induced localized states within the matrix continuum of self-assembled quantum dots," Applied Physics Letters 95, 023108 (2009).(PDF)

33. V. Mlinar, A. Zunger,"Effect of atomic-scale randomness on the optical polarization of semiconductor quantum dots," Phys. Rev. B 79, 115416 (2009).(PDF)

34. V. Mlinar, A. Zunger,"Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra," Phys. Rev. B 80, 035328 (2009).(PDF)

35. V. Mlinar, A Zunger,""Internal electronic structure and fine structure of multiexcitons in semiconductor quantum dots, Phys. Rev. B 80, 205311(2009).(PDF)

36. V. Mlinar, M. Bozkurt, J.M. Ulloa, M. Ediger, G. Bester, A. Badolato, P.M. Koenraad, R.J. Warburton, and A. Zunger,"Structure of quantum dots as seen by excitonic spectroscopy versus structural characterization: Using theory to close the loop," Phys. Rev. B 80, 165425 (2009).(PDF)

37. S. L. Sewall, A. Franceschetti, R.R. Cooney, and A. Zunger,"Direct observation of the structure of band-edge biexcitons in colloidal semiconductor CdSe quantum dots," Phys. Rev. B Rapid Communications 80, 081310 (2009).(PDF)

38. V. Popescu, A. Zunger,"Localized interface states in coherent isovalent semiconductor heterojunctions," Phy. Rev. B. 84, 125315 (2011).(PDF)

39. V. Popescu, A. Zunger,"Localized interface states in coherent isovalent semiconductor heterojunctions (vol 84, 125315, 2011)," Phy. Rev. B. 84, 119908 (2011).(PDF)

40. J. W. Luo, A. Zunger,"Geometry of epitaxial GaAs/(Al,Ga)As quantum dots as seen by excitonic spectroscopy," Phy. Rev. B. 84, 235317 (2011).(PDF)

41. J.W. Luo, R. Singh, A. Zunger, G. Bester,"Influence of the atomic-scale structure on the exciton fine-structure splitting in InGaAs and GaAs quantum dots in a vertical electric field," Phy. Rev. B. 86, 161302 (2012).(PDF)

42. V. Popescu, A. Zunger,"Three-dimensional assemblies of semiconductor quantum dots in a wide-gap matrix providing an intermediate band for absorption," Journal of Applied Physics 112, 114320 (2012).(PDF)

43. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy," Phy. Rev. B. 86, 235303 (2012).(PDF)

44. J.W. Luo, G. Bester, A. Zunger, "Atomistic Pseudopotential Theory of Droplet Epitaxial GaAs/AlGaAs Quantum Dots," edited by ZM. Wang, Nanodroplets Book series: Lecture Notes in Nanoscale Science and Technology 18, 329-361 (2013).(PDF)

45. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"2D optical photon echo spectroscopy of a self-assembled quantum dot," Annalen Der Physik 525, 31-42 (2013).(PDF)

46. M. Heiss, Y. Fontan, A. Gustafsson, G. Wüst, C. Magen, D. D. O’Regan, J.W. Luo,B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel E. Russo-Averchi, J. R. Morante,M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J.Warburton and A. Fontcuberta Morral" Self-assembled quantum dots in a nanowire system for quantum photonics" Nature Materials 12, 439 (2013) .(PDF)

1. A. Zunger,"Band Structure of the One-Dimensional Metallic (SN)x Crystal," J. Chem. Phys. 63, 4854-4860 (1975).(PDF)

2. A. Zunger,"Band Structure, Crystal Conformation and Hydrogen Bond Potentials for Solid HF," J. Chem. Phys. 63, 1713-1731 (1975).(PDF)

3. C.Y. Yeh, S.B. Zhang, and A. Zunger,"Identity of the Light Emitting States in Porous Silicon Wires," Appl. Phys. Lett. 63, 3455 (1993).(PDF)

4. C.Y. Yeh, S.B. Zhang, and A. Zunger,"Confinement, Surface and Chemisorption Effects on the Optical Properties of Si Quantum Wires," Phys. Rev. B. 50, 14405-14415 (1994).(PDF)

5. C.Y. Yeh, S.B. Zhang, and A. Zunger,"Pressure Dependence of the Band Gap in Si Quantum Wires," Appl. Phys. Lett. 64 , 3545 (1994).(PDF)

6. A. Franceschetti and A. Zunger,"Quantum Confinement-induced Γ→X transition in GaAs/GaAlAs quantum films, wires and dots," Phys. Rev. B. 52, 14,664 (1995).(PDF)

7. J. Kim, L.W. Wang and A. Zunger,"Prediction of charge separation in GaAs/AlAs Cylindrical nanostructures," Phys. Rev. B. Rapid Communications 56, R15541 (1997).(PDF)

8. M. Califano and A. Zunger,"Anisotropy of Interband Transitions in InAs Quantum Wires," Phys. Rev. B 70, 165317 (2004).(PDF)

9. L. Zhang, J.W. Luo, A. Zunger, N. Akopian, V. Zwiller, and J.C. Harmand,"Wide InP Nanowires with Wurtzite/Zincblende Superlattice Segments Are Type-II whereas Narrower Nanowires Become Type-I: An Atomistic Pseudopotential Calculation," Nanoletters 10, 4055-4060 (2010).(PDF)

10. L. Zhang, J.W. Luo, A. Franceschetti, A. Zunger,"Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes," Phy. Rev. B. 84, 075404 (2011).(PDF)

11. J.W. Luo, L. Zhang, A. Zunger,"Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors," Phy. Rev. B. 84, 121303 (2011).(PDF)

12. M. Heiss, Y. Fontan, A. Gustafsson, G. Wüst, C. Magen, D. D. O’Regan, J.W. Luo,B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel E. Russo-Averchi, J. R. Morante,M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J.Warburton and A. Fontcuberta Morral" Self-assembled quantum dots in a nanowire system for quantum photonics" Nature Materials 12, 439 (2013) .(PDF)

13. J. Wang, J.W. Luo, L. Zhang, A. Zunger,"Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires," Nanoletters 15, 88-95 (2015).(PDF)

1. S.B. Zhang, and A. Zunger,"Prediction of Unusual Electronic Properties of Si Quantum Films," Appl. Phys. Lett. 63, 1399-1401 (1993).(PDF)

2. S.B. Zhang, C.Y. Yeh and A. Zunger,"Electronic Structure of Semiconductor Quantum Films," Phys. Rev. B. 48, 11,204 (1993).(PDF)

3. C.Y. Yeh, S.B. Zhang, S. Froyen, and A. Zunger, "Confinement Effects in Supported vs. Isolated Quantum Structures: A Study of Si(100) Film," Supperlatt. & Microstruct. 14, 141-148 (1993).(PDF)

4. J. E. Bernard, and A. Zunger,"Is there an Elastic Anomaly for a (001) Monolayer of InAs Embedded in GaAs?," Appl. Phys. Lett. 65, 165-167 (1994).(PDF)

5. A. Franceschetti and A. Zunger,"Free-standing vs. AlAs-embedded GaAs quantum dots, wires and films: the emergence of zero confinement state," Appl. Phys. Lett. 68, 3455¬-3458 (1996).(PDF)

6. J.W. Luo and A. Zunger,"Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe (vol 105,176805, 2010)," Physical Review Letters 106, 069902 (2011).(PDF)

7. L. Zhang, A. Zunger,"Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes," Nanoletters 15, 949-957(2015).(PDF)

8. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"Switching a normal insulator into a topological insulator via electric field with application to phosphorene," Nanoletters 15, 1222-1228 (2015).(PDF)

1. A. Franceschetti, S. H. Wei and A. Zunger,"Effects of Ordering on the Electron effective mass and strain deformation potential in GaInP2: deficiencies of the k•p model," Phys. Rev. B. 52, 13,992 (1995).(PDF)

2. A. Zunger, C. Y. Yeh, L. W. Wang and S. B. Zhang, "Electronic Structure of silicon quantum films, wires and dots: how good is the effective mass approximation?," Proc. Int. Conf. Phys. Semiconduct. (Vancouver, Canada) edited by D. J. Lockwood, p. 1763, (1994).(PDF)

3. D. M. Wood and A. Zunger,"Successes and failures of the k•p method: A direct assessment for GaAs/AlAs quantum structures," Phys. Rev. B. 53, 7949-7963 (1996).(PDF)

4. D. M. Wood, A. Zunger, and D. Gershoni,"Origins of k•p errors for (001) GaAs/AlAs heterostructures," Europhysics Letters 33, 383-389 (1996).(PDF)

5. L. W. Wang and A. Zunger,"Pseudopotential-based multiband k•p method for 250,000-atom nanostructure systems," Phys. Rev. B. 54, 11417-11435 (1996).(PDF)

6. H. Fu, L.W. Wang and A. Zunger,"Comparison of the k•p and the direct diagnonalization approaches for describing the electronic structure of quantum dots," Appl. Phys. Lett. 71, 3433-3435 (1997); H. Fu, L. W. Wang and A. Zunger, "Response to ‘Comment on comparison of the k•p and the direct diagonalization approaches for describing the electronic structure of quantum dots,’" Appl. Phys. Lett 73, 1115 (1998).(PDF)

8. L.W. Wang, A.J. Williamson, A. Zunger, H. Jiang and J. Singh,"Comparison of the k•p and Direct Diagnolization Approaches to the Electronic Structure of InAs/GaAs Quantum Dots," App. Phys. Lett. 76, 339-341 (2000).(PDF)

9. A. Zunger,"On the Farsightedness (hyperopia) of the Standard k•p Model," Phys. Stat. Solidi 190(a), 467-475 (2002).(PDF)

Subject Description

Video on how to make a solar cell
 

1. A. Zunger,"New insights on chalcopyrites from solid-state theory," Thin Solid Films 515, 6160-6162 (2007).(PDF)

2. J. E. Jaffe and A. Zunger,"Anion Displacement and the Band Gap Anomaly in Ternary ABC2 Chalcopyrite Semiconductors," Phys. Rev. B. ¬Rapid Communications 27, 5176-5179 (1983).(PDF)

3. J. Jaffe and A. Zunger,"Electronic Structure of CuAlS2, CuGaS2, CuAlSe2, CuGaSe2, and CuInSe2," Phys. Rev. B. 28, 5822 5847 (1983).(PDF)

4. J. E. Jaffe and A. Zunger,"Theory of the Band Gap Anomaly in ABC2 Chalcopyrite Semiconductors," Phys. Rev. B. 29, 1882 1906 (1984).(PDF)

5. J. E. Jaffe and A. Zunger,"Electronic Structure of the Ternary Pnictide Semiconductors ZnSiP2, ZnGeP2, ZnSnP2, ZnSiAs2 and MgSiP2," Phys. Rev. B. 30, 741-756 (1984).(PDF)

6. A. Zunger, "Band Gap Anomaly in Tetrahedral Chalcopyrites and Optical Bowing in Binary Semiconductor Alloys," in 17th International Conference on the Physics of Semiconductors, edits. J. Chadi and W. Harrison (Springer-Verlag, New York, 1985), pp. 997-1000.(PDF)

7. J.L. Martins and A. Zunger,"Structural and Chemical Changes in Binary vs. Ternary Tetrahedral Semiconductors," Phys. Rev. B. Rapid Communications 32, 2689 2692 (1985).(PDF)

8. A. Zunger,"Order-Disorder Transformations in Ternary Tetrahedral Semiconductors," Applied Physics Letters 50, 164-166 (1987).(PDF)

9. J. E. Bernard and A. Zunger,"Ordered Vacancy Compound Semiconductors: Pseudocubic CdIn2Se4," Phys. Rev. B. 37, 6835-6856 (1988).(PDF)

10. S. H. Wei, L. G. Ferreira, and A. Zunger,"First-Principles Calculation of Order-Disorder Transition in Chalcopyrite Semiconductors," Phys. Rev. B. Rapid Communications 45 2533-2536 (1992).(PDF)

11. A. Zunger, S. Wagner, and P.M. Petroff,"New Materials and Structures for Photovoltaics," J. Elect. Materials 22, 3-16 (1993).(PDF)

12. R. Osorio, Z.W. Lu, S.-H. Wei, and A. Zunger,"First Principles Phase Diagrams of Pseudoternary Chalcopyrite/Zincblende Alloys," Phys. Rev. B. Rapid Communications 47, 9985-9988 (1993).(PDF)

13. A. Nelson, C.R. Schwerdtfeger, S.H. Wei, and A. Zunger,"Theoretical and Experimental Studies of the ZnSe/CuInSe2 Heterojunction Band Offsets," Appl. Phys. Lett. 62, 2557-2559 (1993): A. J. Nelson, D. W. Niles, C. R. Schwerdtfeger, S.-H. Wei, A. Zunger, and H. Hochst, "Prediction and observation of II-VI/CuInSe2 heterojunction band offsets," Electron Spectro. and Relat. Phenol. 68, 185 (1994).(PDF)

14. S.-H. Wei and A. Zunger,"Band offsets and optical bowing of chalcopyrites and Zn-based II-VI alloys," J. Appl. Phys. 78, 3846-3856, (1995).(PDF)

15. S.-H. Wei and A. Zunger, "Theoretical Studies of Chalcopyrite Alloys, Interfaces, and Ordered Compounds," Cryst. Res. Technol. 31, 81-88 (1996). A. Zunger and S.-H. Wei, "Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds," in Proceedings of the 13th NREL PV Program Review, edited by H. S. Ullal and C. E. Witt, (AIP, New York, 1995), p. 155.(PDF)

16. S.B. Zhang, S.H. Wei and A. Zunger,"Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs," Physical Review Letters 78, 4059-4062 (1997).(PDF)

17. S.H. Wei, S.B. Zhang and A. Zunger, "Why is Heavily-defected CuInSe2 a Good Opto-electronic Material: Defect Physics in CuInSe2," Int. Conf. Ternary & Multinary Compounds (1997).(PDF)

18. S.B. Zhang, S.H. Wei, A. Zunger and H. Katayama-Yoshida,"Defect Physics of the CuInSe2 Chalcopyrite Semiconductor," Phys. Rev. B. 57, 9642 (1998). S.H. Wei, S.B. Zhang and A. Zunger, "Why is Heavily-Defected CuInSe2 a Good Opto-Electronic Material: Defect Physics in CuInSe2 (1998)," R.D. Tomlinson, A.E., Hill, R.D. Pilkington, Proc. of the 11th Int’l Conf. on Ternary and Multinary Compounds, ICTMC-11, 8-12, Salford Institute of Physics Conf. Series #152, pp. 765-771.( 19. S.-H. Wei, S.B. Zhang and A. Zunger,">The effects of Ga addition to CuInSe2 on its electronic, structural and defect properties," Appl. Phys. Lett. 72, 3199 (1998).(PDF)

20. S.-H. Wei, A. Zunger, I.H. Choi and P.Y. Yu,"Trends in band gap pressure coefficients in chalcopyrite semiconductors," Phys. Rev. B. Rapid Communications 58, R1710 (1998).(PDF)

21. S.-H. Wei, S.B. Zhang and A. Zunger,"Effects of Na on the electrical and structural properties of CuInSe2," J. Appl. Phys. 85, 7214-7218 (1999).(PDF)

22. J.E. Jaffe and A. Zunger,"Defect-induced non-polar-to-polar transition at the surface of chalcopyrite semiconductors," Phys. Rev. B, Rapid Communications 64, 241304 (2001).(PDF)

23. C. Kilic and A. Zunger,"n-type Doping and Passivation of CuInSe2 and CuGaSe2 by Hydrogen," Physical Review B 68, 075201 (2003).(PDF)

24. C. Kilic and A. Zunger,"Doping of Chalcopyrites by Hydrogen," Applied Physics Letters 83, 2007 (2003).(PDF)

25. C. Person and A. Zunger,"Anomalous Grain Boundary Physics in Polycrystalline CuInSe2: The Existence of Hole Barrier," Physical Review Letters 91, 266401 (2003).(PDF)

26. Y.J. Zhao and A. Zunger,"Electronic Structure and Ferromagnetism of Mn-Substituted CuAlS2, CuGaS2, CuInS2, CuGaTe2", Phys. Rev. B. 69, 104422 (2004).(PDF)

27. Y.J. Zhao, P. Mahadevan and A. Zunger,"Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III-V’s and in I-III-VI2 chalcopyrite semiconductors," App. Phys. Lett. 84, 3753 (2004).(PDF)

28. Y.J. Zhao, C. Persson, S. Lany and A. Zunger,"Why can CuInSe2 be readily equilibrium doped n-type, but the wider-gap CuGaSe2 cannot?" Appl. Phys. Lett. 85, 5860 (2004).(PDF)

29. S. Lany and A. Zunger,"Metal-Dimer Atomic Reconstruction leading to deep donor states in anion vacancy in II-VI and chalcopyrite semiconductors," Physical Review Letters 93, 156404 (2004).(PDF)

30. S. Lany, Y.J. Zhao, C. Persson and A. Zunger,"Halogen n-type doping of chalcopyrite semiconductors," Appl. Physics Letters 86, 042109 (2005).(PDF)

31. S. Lany and A. Zunger,"Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors," Physical Review B 72, 035215 (2005).(PDF)

32. S. Lany and A. Zunger,"Light and Bias-induced Metastability in Cu(In, Ga)Se caused by Vse-Vcu Vacancy Complex,"J. Appl. Phys 100, 113,725 (2005).(PDF)

33. C. Persson and A. Zunger,"A Compositionally-Induced Valence Band Offset at the Grain Boundaries of Polycrystalline Chalcopyrites Creates a Hole Barrier," Applied Physics Letters 87, 211,904 (2005).(PDF)

34. M.J. Hetzer, Y.M. Strzhemechny, M. Gao, L.J. Brillson, M. Contreras and A. Zunger,"Direct observation of copper depletion and potential changes at CuInGaSe2 grain boundaries," Applied Physics Letters 86, 162,105 (2005).(PDF)

35. M.J. Hetzer, Y.M. Strzhemechny, M. Gao, and A. Zunger,"On Microscopic Compositional and Electrostatic Properties of Grain Boundaries in Polycrystalline CuIn1-xGaxSe2," Journal of Vacuum Science & Technology B 24, 1739-1745 (2006).(PDF)

36. S. Lany and A. Zunger,"Light and Bias Induced Metastability in Cu(In,Ga)Se2 Based Solar cells Caused by the (VSc-VCu) Vacancy Complex," J. Appl. Phys. 100, 113,725 (2007).(PDF)

37. V. Popescu, G. Bester, M.C. Hanna, and A. Zunger."Theoretical and experimental examination of the intermediate-band concept for strain-balanced (In,Ga)As/Ga(As,P) quantum dot solar cells" Phys. Rev. B 78, 205321, (2008).(PDF)

38. K. Biswas, S. Lany, and A. Zunger,""The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4, Applied Physics Letters 96, 201902 (2010).(PDF)

39. L. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H. A. S. Platt, J. F. Wager, D. A. Keszler, and A. Zunger,"Iron Chalcogenide Photovoltaic Absorbers," Advanced Energy Materials 1, 748-753 (2011).(PDF)

40. J. Vidal, S. Lany, M. d’Avezac, A. Zunger, A. Zakutayev, J. Francis, J. Tate,"Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS," Applied Physics Letters 100, 032104 (2012).(PDF)

41. L. Yu, A. Zunger,"Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials", Physical Review Letters 108, 068701 (2012).(PDF)

42. V. Popescu, A. Zunger,"Three-dimensional assemblies of semiconductor quantum dots in a wide-gap matrix providing an intermediate band for absorption," Journal of Applied Physics 112, 114320 (2012).(PDF)

43. L. Yu, R. S. Kokenyesi, D. A. Keszler, A. Zunger,"Inverse Design of High Absorption Thin-Film Photovoltaic Materials," Advanced Energy Materials 3, 43-48 (2013).(PDF)

Subject Description

1. G. P. Srivastava, J. L. Martins, and A. Zunger,"Atomic Structure and Ordering in Semiconductor Alloys," Phys. Rev. B Rapid Communications 31, 2561-2564 (1985). Erratum, Phys. Rev. B. 38, 12694 (1988).(PDF)

2. S. Froyen and A. Zunger,"Surface-Induced Ordering in GaInP," Physical Review Letters 66, 2132-2135 (1991).(PDF)

3. J. E. Bernard, S. Froyen, and A. Zunger,"Spontaneous Surface-Induced Long Range Order in Ga0.5In0.5P," Phys. Rev. B. 44, 11178-11195 (1991). See also S. Froyen and A. Zunger, "Surface Reconstructions and Surface Energies of Monolayer Coverage Cation-Terminated Ga0.5In0.5P (001) Surfaces," J. Vac. Sci. Technol. 9B, 2176-2181 (1991).(PDF)

4. R. Osorio, J. E. Bernard, S. Froyen, and A. Zunger,"Ordering Thermodynamics of Surface and Subsurface Layers in Ga1 xInxP Alloy," Phys. Rev. B. 45, 11173-11191 (1992). See also, "Thermodynamics of Surface-Induced Ordering in Ga1-xInx P Alloys," J. Vac. Sci. Technol. B. 10, 1683-1688 (1992), and Physica Scripta T45, 272 (1992).(PDF)

5. J.L. Martins and A. Zunger,"Ordering and Decomposition in Semiconductor Alloys," J. Mat. Res. Rapid Communications 1, 523-526 (1986).(PDF)

6. J. L. Martins and A. Zunger, "Theory of Ordering in Semiconductor Alloys," in Ternary and Multinary Compounds, Proc. of the 7th Int. Conf., MRS, 1987, pp. 315-323.(PDF)

7. J. E. Bernard, S. H. Wei, D. M. Wood, and A. Zunger,"Ordering-Induced Changes in the Optical Spectra of Semiconductor Alloys," Appl. Phys. Lett. 52, 311-313 (1988).(PDF)

8. J. E. Bernard, L. G. Ferreira, S. H. Wei, and A. Zunger,"Ordering of Isovalent Intersemiconductor Alloys," Phys. Rev. B. Rapid Communications 38, 6338-6341 (1988).(PDF)

9. J. E. Bernard, R. G. Dandrea, L. G. Ferreira, S. Froyen, S. H. Wei, and A. Zunger,"Ordering in Semiconductor Alloys," Appl. Phys. Lett. 56, 731-733 (1990).(PDF)

10. S.-H. Wei, D.B. Laks, and A. Zunger,"Dependence of the Optical Properties of Semiconductor Alloys on the Degree of Long-Range Order," Appl. Phys. Lett. 62, 1937-1939 (1993).(PDF)

11. S.-H. Wei, and A. Zunger, "Optical Properties of Zincblende Semiconductor Alloys: Effects of Epitaxial Strain and Atomic Ordering," Phys. Rev. B. 49, 14337-14351 (1994): S.-H. Wei and A. Zunger, "Optical Properties of Ga0.5In0.5P: Effects of strain and ordering," in Proceedings of the 22nd International Conference on the Physics of Semiconductors, edited by D. J. Lockwood, (World Scientific, Singapore, 1995), p. 1268(PDF)

12. S.-H. Wei, and A. Zunger,"Strain Effects on the Spectra of Spontaneously Ordered GaInP2," Appl. Phys. Lett. 64, 757-759 (1994).(PDF)

13. S.-H. Wei, and A. Zunger,"Optical Anisotropy and Spin Polarization in Ordered GaInP2," Appl Phys. Lett. 64, 1676-1678 (1994).(PDF)

14. S.-H. Wei, A. Franceschetti, and A. Zunger,"E1, E2 and E'0 transitions in ordered GaInP2," Phys. Rev. B. 51, 13097 - 13102 (1995).(PDF)

15. S.-H. Wei, and A. Zunger,"Theory of Reflectance Difference Spectroscopy in Ordered III-V Semiconductor Alloys," Phys. Rev. B. 51, 14110-14114 (1995).(PDF)

16. S. B. Zhang, S. Froyen and A. Zunger,"Surface Dimerization induced CuPtB vs. CuPtA ordering in GaInP," Appl. Physics Lett. 67, 3141-3143 (1995).(PDF)

17. (a) S.-H. Wei, A. Franceschetti, and A. Zunger,"Dependence of optical properties of semiconductor alloys on long range order, strain, and pressure," in Optoelectronic Materials - Ordering, Composition Modulation, and Self-Assembled Structures, edited by E. D. Jones, A. Mascarenhas, P. Petroff, and R. Bhat, (Matrl. Res. Society, Pittsburgh, 1996), 417, 3-17; (b) A. Franceschetti, S.-H. Wei and A. Zunger, "Prediction of new fingerprints of ordering in GaInP2," ibid 417, 103-108 (1996); (c) S.B. Zhang, S. Froyen and A. Zunger, "Theory of 18. S. Froyen, A. Zunger and A. Mascarenhas,"Polarization fields and band offsets in GaInP/GaAs and ordered/disordered superlattices," Appl. Phys. Lett. 68, 2852-2854 (1996).(PDF)

19. A. Zunger,"Spontaneous Atomic Ordering in Semiconductor Alloys: Causes, Carriers, and Consequences," MRS Bulletin Special Issue 22, 20-26 (1997).(PDF)

20. S.-H. Wei and A. Zunger,"Point-Ion vs. Density Functional Calculations of Electric-Field Gradients in Ordered GaInP2," J. Phys. Chem. 107, 1931 (1997).(PDF)

21. V. Ozolins and A. Zunger,"First-Principles Theory of the Evolution of Vibrational Properties with Long-range Order in GaInP2," Phys. Rev. B. Rapid Communications 57, R9404 (1998).(PDF)

22. S.-H. Wei and A. Zunger,"Fingerprints of CuPt ordering in III-V Semiconductor Alloys: Valence Band Splitting, Band Gap Reduction, and X-Ray Structure Factors," Phys. Rev. B. 57, 8983 (1998).(PDF)

23. T. Mattila, L. Bellaiche, L.W. Wang and A. Zunger,"Electronic Structure induced by lateral composition modulation in InGaAs alloys," Appl. Phys. Lett. 72, 2144 (1998).(PDF)

24. T. Mattila, S.H. Wei and A. Zunger,"Electronic structure of lateral composition modulation in semiconductor alloys," Phys. Rev. B. 59, 15,270 (1999).(PDF)

25. T. Mattila, S.H. Wei and A. Zunger,"Electronic structure of sequence mutations in ordered GaInP2," Physical Review Letters 83, 2010-2013 (1999).(PDF)

26. A. Zunger, "Unusual Physics in III-V Alloys: Spontaneous Ordering and Wavefunction Localizations," in "Physics of Semiconductors 2002," Institute of Physics Conf. Sec. 171, edt. R. Long and J.H. Davis, Bristol, U.K., p.47 (2002).(PDF)

1. A. Zunger and J. E. Jaffe,"Structural Origin for Optical Bowing in Semiconductor Alloys," Physical Review Letters 51, 662 665 (1983).(PDF)

2. J.E. Bernard and A. Zunger,"Optical Bowing in Zinc Chalcogenide Semiconductor Alloys," Phys. Rev. B. Rapid Communications 34, 5992-5995 (1986).(PDF)

3. J. Bernard and A. Zunger,"Electronic Structure of ZnS, ZnSe, ZnTe and their Pseudobinary Alloys," Phys. Rev. B. 36, 3199-3228 (1987).(PDF)

4. J. E. Bernard, S. H. Wei, D. M. Wood, and A. Zunger,"Ordering-Induced Changes in the Optical Spectra of Semiconductor Alloys," Appl. Phys. Lett. 52, 311-313 (1988).(PDF)

5. S. H. Wei and A. Zunger,"Electronic Structure of II VI Compounds and Their Alloys: Role of Cation d Bands," J. Cryst. Growth 86, 1-7 (1988).(PDF)

6. S. H. Wei and A. Zunger,"Band Gap Narrowing in Ordered and Disordered Semiconductor Alloys," Appl. Phys. Lett. 56, 662-664 (1990).(PDF)

7. R. Magri, S. Froyen, and A. Zunger,"Electronic Structure and Density of States of Random AlGaAs, GaAsP, and InGaAs Semiconductor Alloys," Phys. Rev. B. 44, 7947-7964 (1991).(PDF)

8. R. Magri and A. Zunger,"A Real-space Description of the Semiconducting Band Gaps in Substitutional Systems," Phys. Rev. B. 44, 8672-8684 (1991).(PDF)

9. S. H. Wei and A. Zunger,"Disorder Effects on the Density of States of the II VI Semiconductor Alloys HgCdTe, ZnCdTe, and HgZnTe," Phys. Rev. B. 43, 1662-1677 (1991).(PDF)

10. S. H. Wei and A. Zunger,"Proposal for III V Ordered Alloys with Infrared Band Gaps," Appl. Phys. Lett. 58, 2684-2686 (1991).(PDF)

11. K. Mader and A. Zunger,"Effects of Atomic Clustering on the Optical Properties of III-V Alloys," Appl. Phys. Lett. 64, 2882-2884 (1994).(PDF)

12. S.-H. Wei and A. Zunger,"Band offsets and optical bowing of chalcopyrites and Zn-based II-VI alloys," J. Appl. Phys. 78, 3846-3856, (1995).(PDF)

13. S.-H. Wei and A. Zunger,"Giant and Anomalously Composition dependent optical bowing coefficient in GaAsN alloys," Physical Review Letters 76, 664-667 (1996).(PDF)

14. L. Bellaiche, S.-H. Wei and Alex Zunger,"Composition-dependence of Interband Transition Intensities in Isovalent Semiconductor Alloys: GaPN vs. GaPAs," Phys. Rev. B. 56, 10233-10240 (1997).(PDF)

15. L. Bellaiche, S.-H. Wei and A. Zunger,"Band gaps of GaPN and GaAsN Alloys," Appl. Phys. Lett. 70, 3558-3560 (1997).(PDF)

16. L.W. Wang and A. Zunger,"The Magnitude and Size Scaling of Intervalley Coupling in Semiconductor Alloys and Superlattices," Phys. Rev. B. 56, 12395-12403 (1997).(PDF)

17. L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger,"The ‘Majority Representation’ of Alloy Electronic States," Physical Review Letters 80, 4725 (1998).(PDF)

18. G. Hart and A. Zunger,"Electronic Structure of BAs and Boride III-V Alloys," Physical Review B 62, 13522 (2000).(PDF)

19. K. Kim, G.L. Hart and A. Zunger,"Negative Band Gap Bowing in Epitaxial InAs/GaAs Alloys and Predicted Band Offsets of the Strained Binaries and Alloys on Various Substrates," Applied Physics Letters 80, 3105 (2002).(PDF)

20. K. Kim, P.R.C. Kent, A. Zunger and C. Gellar,"Atomistic Description of the Electronic Structure of InAs/GaAs Alloys and Superlattices," Physical Review B. 66, 045208 (2002).(PDF)

21. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger,"Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys," Phys. Rev. B 78, 184109, (2008).(PDF)

1. J. L. Martins and A. Zunger,"Bond Lengths Around Isovalent Impurities and in Semi¬conductor Alloys," Phys. Rev. B. Rapid Communications 30, 6217 6220 (1984).(PDF)

2. L. Bellaiche, S.H. Wei and A. Zunger,"Bond Length Distribution in Tetrahedral vs. Octahedral Semiconductor Alloys: the Case of GaInN," Phys. Rev. B. 56, 13872-13877 (1997).(PDF)

3. T. Mattila and A. Zunger,"Predicted bond length variation in Wurtzite and Zinc-blende InGaN and AlGaN Alloys," J. Appl. Phys. 85, 160-167 (1999).(PDF)

4. J.H. Cho, S.B. Zhang and A. Zunger,"Indium-indium pair correlation and surface segregation in InGaAs alloys," Physical Review Letters 84, 3654 (2000).(PDF)

1. A. A. Mbaye, L. G. Ferreira, and A. Zunger,"First Principles Calculations of Semiconductors Alloy Phase Diagrams," Physical Review Letters 58, 49-52 (1987).(PDF)

2. A. Mbaye, and A. Zunger, "First Principles Calculation of Semiconductor Alloy Phase Diagrams: Ordered Ternary Compounds," in Ternary and Multinary Compounds, Proc. 7th Int. Conf. MRS, 1987, pp. 365-370.(PDF)

3. L. G. Ferreira, A. Mbaye, and A. Zunger,"Elastic and Chemical Interactions in Binary Alloy Phase Diagrams," Phys. Rev. B. Rapid Communications 35, 6475-6478 (1987).(PDF)

4. D. M. Wood and A. Zunger,"Composition Pinning in Semiconductor Alloys," Phys. Rev. B. Rapid Communications 38, 12,756-12,759 (1988).(PDF)

5. L. G. Ferreira, S. H. Wei, and A. Zunger,"First-Principles Calculation of Alloy Phase Diagrams: The Renormalized Interaction Approach," Phys. Rev. B. 40, 3197-3231 (1989).(PDF)

6. R. Magri, S. H. Wei, and A. Zunger,"Ground State Structures and the Random State Energy of the Madelung Lattice," Phys. Rev. B. Rapid Communications 42, 11388-11391 (1990).(PDF)

7. L. G. Ferreira, S. H. Wei, and A. Zunger,"Stability, Electronic Structure and Phase Diagrams of Novel Inter-semiconductor Compounds," Int. J. Supercompt. Appl. 5, 34-56 (1991).(PDF)

8. D. B. Laks, R. Magri, and A. Zunger,"Diamond-like Order in Zincblende Compounds," Solid State Commun. 83, 21-26 (1992).(PDF)

9. D.B. Laks, S.-H. Wei, and A. Zunger,"Evolution of Alloy Properties with Long-Range Order," Physical Review Letters 69, 3766 (1992).(PDF)

10. A. Zunger, and S. Mahajan, "Atomic Ordering and Phase Separation in Epitaxial III-V Alloys," in Handbook of Semiconductors, Vol 3, 2nd Edition, Elsevier, Amsterdam, P. 1399-1513 (1994).(PDF)

11. K. Mader and A. Zunger,"Short and Long Range Order Effects on the Electronic Properties of III-V Semiconductors," Phys. Rev. B. 51, 10462-10467 (1995).(PDF)

12. A. Silverman, A. Zunger, R. Kalish and J. Adler,"Effects of configurational, positional and vibrational degrees of freedom on alloy phase-diagram: A Monte-Carlo study on GaInP2," J. Phys. C. Cond. Mater. 7, 1167-1180 (1995). See Erratum in J. Phys. C. 7, 5417 (1995).(PDF)

13. A. Silverman, A. Zunger, R. Kalish and J. Adler,"Correlated atomic displacements in the chemically random GaInP2 alloy," Europhysics Letters 31, 373 (1995).(PDF)

14. A. Silverman, A. Zunger, R. Kalish and J. Adler,"The atomic-scale structure of disordered GaInP2 alloys," Phys. Rev. B. 51, 10795-10816 (1995).(PDF)

15. J. Z. Liu, G. Trimarchi, and A. Zunger,"Strain-Minimizing Tetrahedral Networks in Semiconductor Alloys," Physical Review Letters 99, 145,501 (2007).(PDF)

16. J. Z. Liu and A. Zunger,"Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N," Phys. Rev. B 77, 205201 (2008).(PDF)

17. X. Zhang, G. Trimarchi, M. D’Avezac, and A. Zunger,"Long-range order instead of phase separation in large lattice-mismatch isovalent AX−BX systems" Phys. Rev. B Rapid Communications 80, 241202 (R) (2009).(PDF)

18. J.A. Chan and A. Zunger," II-VI oxides phase separate whereas the corresponding carbonates order; the stabilizing role of anionic groups," Phys. Rev. B 80, 165201 (2009).(PDF)

19. A. Chan, J.Z. Liu, and A. Zunger,"Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N," Phys. Rev. B 82, 045112 (2010).(PDF)

20. V. Stevanovic, M. d’Avezac, A. Zunger,"Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides," Physical Review Letters 105, 075501 (2010).(PDF)

21. V. Popescu, A. Zunger,"Extracting E versus (k)over-right –arrow effective band structure from supercell calculations on alloys," Phy. Rev. B. 85, 085201 (2012).(PDF)

1. S. H. Wei, A. A. Mbaye, L. G. Ferreira, and A. Zunger,"First-Principles Calculations of the Phase Diagrams of Noble Metals Cu-Au, Cu-Ag and Ag-Au," Phys. Rev. B. 36, 4163-4185 (1987).(PDF)

2. Z. W. Lu, S. H. Wei, A. Zunger, and L. G. Ferreira,"Ground State Structures of Intermetallic Compounds: A First-Principles Ising Model," Solid State Commun. 78, 583-588 (1991).(PDF)

3. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"First Principles Statistical Mechanics of Structural Stability of Intermetallic Compounds," Phys. Rev. B. 44, 512-544 (1991).(PDF)

4. Z. W. Lu, S. H. Wei, and A. Zunger,"Electronic Structure of Random Ag0.5Pd0.5 and Ag0.5Au0.5 Alloys," Phys. Rev. B. 44, 10470-10484 (1991).(PDF)

5. Z. W. Lu, S. H. Wei, and A. Zunger,"Ordering in Binary Late Transition Metal Alloys," Physical Review Letters 66, 1753-1756 (1991).(PDF)

6. Z. W. Lu, S. H. Wei, and A. Zunger,"Large Lattice-Relaxation-Induced Electronic Level Shifts in Random Cu1 xPdx Alloys," Phys. Rev. B. Rapid Communications 44, 3387-3390 (1991).(PDF)

7. Z. W. Lu, S. H. Wei, and A. Zunger,"Electronic Structure of Ordered and Disordered Cu3Au and Cu3Pd," Phys. Rev. B. 45, 10314-10330 (1992).(PDF)

8. Z. W. Lu, S. H. Wei, and A. Zunger,"Theory of Bonding Charge Density in ß NiAl," Acta. Metallurgica 40, 2155-2165 (1992).(PDF)

9. Z. W. Lu, S. H. Wei, and A. Zunger,"Comment on the Origins of Compositional Order in NiPt Alloys," Physical Review Letters (C). 68, 1961 (1992).(PDF)

10. Z. W. Lu, B. M. Klein and A. Zunger,"Ordering tendencies in Pd-Pt, Rh-Pt and Ag-Au alloys," J. Phase. Equilibria 16, 36 (1995).(PDF)

11. Z. W. Lu, B. M. Klein and A. Zunger,"Spin-polarization-induced structural selectivity in Pd3X and Pt3X (X=3d) compounds," Physical Review Letters 75, 1320-1323 (1995).(PDF)

12. Z. W. Lu, A. Zunger and B. M. Klein,"Thermodynamic instability of Ag/Au, and Cu/Pd superlattices," J. Superlatt. & Microstruct. 18, 161-175 (1995).(PDF)

13. V. Ozolins, C. Wolverton and A. Zunger,"Cu-Au, Ag-Au, Cu-Ag and Ni-Au intermetallics: First-principles study of phase diagrams and structures," Phys. Rev. B. 57, 6427 (1998).(PDF)

14. V. Ozolins, C. Wolverton and A. Zunger,"Effects of an harmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals," Phys. Rev. B. 57, 4816 (1998).(PDF)

15. V. Ozolins, C. Wolverton and A. Zunger,"Strain-induced shift in the elastically soft direction of epitaxially grown fcc metals," Appl. Phys. Lett. 72, 427 (1998).(PDF)

16. C. Wolverton and A. Zunger,"Magnetic destabilization of Ni7Al," Phys. Rev. B. 59, 12,165-12,168 (1999).(PDF)

17. L.G. Ferreira, V. Ozolins and A. Zunger,"Fitting accurate interatomic pair potentials for bulk metallic alloys using unrelaxed LDA energies," Phys. Rev. B. 60, 1687-1696 (1999).(PDF)

18. S. Müller, C. Wolverton, L.W. Wang and A. Zunger,"Coherent Phase-Stability in Al-Zn and Al-Cu Fcc Alloys: The Role of the Instability of fcc Zn," Phys. Rev. B. 60, 16,448-16,462 (1999).(PDF)

19. S. Muller and A. Zunger,"The Structure of Ordered and Disordered α-Brass," Physical Review B. 63, Article No.094204 (2001).(PDF)

20. L.G. Wang and A. Zunger,"Why are the 3d-5d Compounds CuAu and NiPt Stable, whereas the 3d-4d Compounds CuAg and NiPd Are Not?" Physical Review B 67, 092103 (2003).(PDF)

21. M. Sanati, L.G. Wang and A. Zunger,"Adaptive Crystal Structures: CuAu and NiPt," Phys. Rev. Lett. 90, 045502 (2003).(PDF)

22. V. Blum and A. Zunger,"Structural Complexity in Binary bcc Ground States – the case of bcc Mo-Ta," Physical Review B, Rapid Communications 69, 020103 (2004).(PDF)

23. V. Blum and A. Zunger,"Mixed-Basis Cluster Expansion for Thermodynamics of bcc Alloys," Phys. Review B 70, 155108 (2004).(PDF)

24. S.V. Barabash, V. Blum, S. Muller and A. Zunger,"Prediction of Unusual Stable Ordered Structures of Au-Pd Alloys Via a First-Principles Cluster Expansion," Physical Review B 74, 035108 (2006).(PDF)

25. S. Barthlein, G.L.W. Hart, A. Zunger, and S. Muller,"Reinterpreting the Cu-Pd Phase Diagram Based on New-Ground-State Predictions," J. Phys. Cond. Matt. (fast-track) 19, 032,201 (2007).(PDF)

26. M. Sanati and A. Zunger,"Evolution of L12 ordered domains in fcc Cu3Au alloy," J. Phys. Cond. Matt. 19, 086,201 (2007).(PDF)

27. R. V. Chepulskii, S. V. Barabash, A. Zunger,"Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys," Phy. Rev. B. 85, 144201 (2012).(PDF)

1. Z.W. Lu, D.B. Laks, S.-H. Wei and A. Zunger,"First-Principles Simulated Annealing Study of Phase Transition and Short Range Order in Transition Metal and Semiconductor Alloys," Phys. Rev. B. 50, 6642-6661 (1994).(PDF)

2. Z.W. Lu, and A. Zunger,"Unequal Wavevectors in Short vs. Long Range Ordering in Intermetallic Compounds," Phys. Rev. B. 50, 6626-6636 (1994).(PDF)

3. C. Wolverton, A. Zunger and Z.W. Lu,"Long vs. Short Range Order in Ni3V al Pd3V," Phys. Rev. B. Rapid Communications 49, 16,058 - 16,061 (1994).(PDF)

4. C. Wolverton and A. Zunger,"Short and long range order of the binary Madelung lattice," Phys. Rev. B. 51, 6876-6891 (1995).(PDF)

5. C. Wolverton and A. Zunger,"First Principles Theory of short range order and electronic excitations in Ni-V and Pd-V alloys," Phys. Rev. B. 52, 8813 (1995).(PDF)

6. Z. W. Lu, B. M. Klein and A. Zunger,"Atomic short range order and alloy ordering tendencies in the Ag-Au system," Modelling & Simulation in Mat. Sci. 3, 1-18 (1995).(PDF)

7. V. Ozolins, C. Wolverton and A. Zunger,"Comment on ‘Anomalous Temperature Dependence of the X-ray Diffuse Scattering Intensity of Cu3Au,’" Physical Review Letters 79, 955 (1998) (Comment).(PDF)

8. C. Wolverton, V. Ozolins, and A. Zunger,"First-Principles Theory of Short-range Order in Size-mismatched Metal Alloys: Cu-Au, Cu-Ag, and Ni-Au," Phys. Rev. B. 57, 4332 (1998).(PDF)

9. C. Wolverton, V. Ozolins and A. Zunger,"Short-range Order Types in Metallic Alloys: A Reflection of Coherent Phase Stability," J. Phys. C 12, 2749 (2000).(PDF)

10. S. Muller, L.W. Wang, C. Wolverton, and A. Zunger,"Prediction of Alloy Precipitate Shapes from First-Principles," Europhysics Letters 55, 33-39 (2001).(PDF)

11. S. Muller, C. Wolverton, L.W. Wang and A. Zunger,"Predicting the Size and Temperature-Dependent Shapes of Precipitates in Al-Zn Alloys," Acta Materiala 48, 4007 (2000).(PDF)

12. S. Muller, L.W. Wang and A. Zunger,"First-principles kinetic theory of precipitate evolution in Al-Zn alloys," Modeling and Simulations in Material Science 10, 1-15 (2002).(PDF)

1. A. Katzir, J. T. Suss, A. Zunger, and A. Halperin,"Point Defects in Hexagonal Boron-Nitride. I. EPR, Thermoluminescence and Thermally-Stimulated-Current Measure¬ments," Phys. Rev. B. 11, 2370-2377 (1975).(PDF)

2. A. Zunger and A. Katzir,"Point Defects in Hexagonal Boron-Nitride. II. Theoretical Studies," Phys. Rev. B. 11, 2378-2390 (1975).(PDF)

3. A. Zunger,"Small Periodic Cluster Calculation on Point Defect Problems in Hexagonal Layered Solids," J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

4. V. Singh, A. Zunger, and U. Lindefelt,"A Reversal in the Order of Impurity Binding Energies with Atomic Energies," Phys. Rev. B. ¬Rapid Communications 27, 1420-1423 (1983).(PDF)

5. V. A. Singh, U. Lindefelt, and A. Zunger,"Electronic Structure of Substitutional Chalcogen Impurities in Silicon," Phys. Rev. B. 27, 4909-4923 (1983).(PDF)

6. S. Froyen and A. Zunger,"Metastable Impurities in Semiconductors: Si:Mg and Si:Be," Phys. Rev. B. Rapid Communications 34 7451-7454 (1986).(PDF)

7. T. Mattila and A. Zunger,"Deep electronic gap levels induced by isovalent P and As impurities in GaN," Phys. Rev. B. 58, 1367 (1998).(PDF)

8. G.L. Hart and A. Zunger,"Origins of non-stoichiometry and vacancy ordering in ScS," Phys. Rev. Lett. 87, 275508 (2001)(PDF)

9. L.G. Wang and A. Zunger,"Phosphorus and Sulphur Doping of Diamond," Phys. Rev. B, Rapid Communications 66, 161202 (R) (2002).(PDF)

10. H. Raebiger, S. Lany, and A. Zunger,"Origins of the p-type nature and cation deficiency in Cu2O and related materials," Phys. Rev. B 76, 045,209 (2007).(PDF)

11. S. Lany, A. Zunger,"Many-body GW calculation of the oxygen vacancy in ZnO," Phys. Rev. B 81, 113201 (2010).(PDF)

12. S. Lany, A. Zunger,"Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state," Applied Physics Letters 96, 142114 (2010).(PDF)

13. S. Lany, A. Zunger,"Generalized Koopmans density functional calculations reveal deep acceptor state of NO in ZnO," Phys. Rev. B 81, 205209 (2010).(PDF)

14. J. Vidal, S. Lany, M. d’Avezac, A. Zunger, A. Zakutayev, J. Francis, J. Tate,"Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS," Applied Physics Letters 100, 032104 (2012).(PDF)

1. S.B. Zhang, S.H. Wei and A. Zunger,"Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs," Physical Review Letters 78, 4059-4062 (1997).(PDF)

2. S. Lany and A. Zunger,"Metal-Dimer Atomic Reconstruction leading to deep donor states in anion vacancy in II-VI and chalcopyrite semiconductors," Physical Review Letters 93, 156404 (2004).(PDF)

3. S. Lany, Y.J. Zhao, C. Persson and A. Zunger,"Halogen n-type doping of chalcopyrite semiconductors," Appl. Physics Letters 86, 042109 (2005).(PDF)

4. S. Lany and A. Zunger,"Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors," Physical Review B 72, 035215 (2005).(PDF)

5. S. Lany and A. Zunger,"Light and Bias-induced Metastability in Cu(In, Ga)Se caused by Vse-Vcu Vacancy Complex,"J. Appl. Phys 100, 113,725 (2005).(PDF)

6. C. Persson, Y.J. Zhao, S. Lany and A. Zunger,"n-type doping of CuInSe2 and CuGaSe2," Physical Review B 72, 035211 (2005).(PDF)

7. C. Persson and A. Zunger,"A Compositionally-Induced Valence Band Offset at the Grain Boundaries of Polycrystalline Chalcopyrites Creates a Hole Barrier," Applied Physics Letters 87, 211,904 (2005).(PDF)

8. S. Lany and A. Zunger,"Light and Bias Induced Metastability in Cu(In,Ga)Se2 Based Solar cells Caused by the (VSc-VCu) Vacancy Complex," J. Appl. Phys. 100, 113,725 (2007).(PDF)

9. S. Lany and A. Zunger,"Intrinsic DX centers in ternary chalcopyrite semiconductors," Phys. Rev. Lett. 100, 016401 (2008)(PDF)

10. K. Biswas, S. Lany, and A. Zunger,""The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4, Applied Physics Letters 96, 201902 (2010).(PDF)

1. H. Raebiger, S. Lany, and A. Zunger,"Origins of the p-type nature and cation deficiency in Cu2O and related materials," Phys. Rev. B 76, 045,209 (2007).(PDF)

2. H. Raebiger, S. Lany, and A. Zunger,"Control of ferromagnetism via electron doping in In2O3," Physical Review Letters 101, 027203 (2008).(PDF)

3. H. Raebiger, S. Lany, and A. Zunger,"Impurity clustering and ferromagnetic interactions that are not carrier-induced in dilute magnetic semiconductors: The case of Cu2O:Co," Physical Review Letters 99, 167203 (2007).(PDF)

4. S. Lany and A. Zunger,"Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides," Physical Review Letters 98, 045,501 (2007).(PDF)

5. S. Lany, H. Raebiger, and A. Zunger,"Magnetic interactions of Cr-Cr and Co-Co impurity pairs in ZnO within a band-gap corrected density functional approach," Phys. Rev. B Rapid Communication 77, 241201 (2008).(PDF)

6. H. Raebiger, S. Lany, A. Zunger,"Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO," Phys. Rev. B 79, 165202 (2009).(PDF)

7. S. Lany, A. Zunger,"Many-body GW calculation of the oxygen vacancy in ZnO," Phys. Rev. B 81, 113201 (2010).(PDF)

8. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals," Phys. Rev. B 81, 115311 (2010).(PDF)

9. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides," Advanced Functional Materials 21, 4493-4501 (2011).(PDF)

10. J. D. Perkins, T. R. Paudel, A. Zakutayev, P. F. Nidone, P. A. Parilla, D. L. Young, S. Lany, D. S. Ginley, A. Zunger, N. H. Perry, Y. Tang, M. Grayson, T. O. Mason, J. S. Bettinger, Y. Shi, and M. F. Toney,"Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels," Phy. Rev. B. 84, 205207 (2011).(PDF)

11. A. R. Nagaraja, N. H. Perry, T. O. Mason, Y. Tang, M. Grayson, T. R. Paudel, S. Lany, A. Zunger,"Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4," Journal of the American Ceramic Society 95, 269-274 (2012).(PDF)

12. A. Zakutayev, T. R. Paudel, P. F. Ndione, J. D. Perkins, S. Lany, A. Zunger, and D. S. Ginley,"Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films," Phy. Rev. B. 85, 085204 (2012).(PDF)

13. S. Lany, A. Zakutayev, T. O. Mason, J. F. Wager, K. R. Poeppelemeier, J.D. Perkins, J. J. Berry, D. S. Ginley, and A. Zunger,"Surface Origin of High Conductivities in Undoped In2O3 Thin Films," Physical Review Letters 108, 016802 (2012).(PDF)

14. L. Yu, A. Zunger,"A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces," Nature Communications 5, 5118 (2014).(PDF)

15. Y. Shi, P. F. Ndione, L. Y. Lim, D. Sokaras, T-C. Weng, A. R. Nagaraja, A. G. Karydas, J. D. Perkins, T. O. Mason, D. S. Ginley, A. Zunger, M. F. Toney,"Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules," Chemistry of Materials 26, 1867-1873 (2014).(PDF)

1. A. Zunger, "Electronic Structure of 3d Transition Atom Impurities in Semiconductors," in Solid State Phys, edit. F. Seitz, D. Turnbull, and H. Ehrenreich (Acad Press, NY) Vol. 39, 275-464 (1986).(PDF)

2. H. Raebiger, S. Lany, and A. Zunger,"Charge self-regulation upon changing the oxidation state of transition metals in insulators," Nature 453, 763-766 (2008).(PDF)

3. A. Zunger and U. Lindefelt,"Theory of Substitutional and Interstitial 3d Impurities in Silicon," Phys. Rev. B. Rapid Communications 26, 5989 5992 (1982).(PDF)

4. A. Zunger and U. Lindefelt,"Substitutional 3d Impurities in Silicon: A Self-Regulat¬ing System," Solid State Commun. 45, 343-346 (1983).(PDF)

5. A. Zunger and U. Lindefelt,"Electronic Structure of Substitutional 3d Transition Atom Impurities in Silicon," Physica 117B, 185-187 (1983).(PDF)

6. A. Zunger and U. Lindefelt,"Electronic Structure of Transition Atom Impurities in Semiconductors: Substitutional 3d Impurities in Silicon," Phys. Rev. B. 27, 1191-1227 (1983).(PDF)

7. A. Fazzio, M. Caldas, and A. Zunger,"Separation of Many and One Electron Effects in the Spectra of 3d Impurities in Semiconductors," Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

8. A. Fazzio, M. J. Caldas, and A. Zunger,"Many-Electron Multiplet Effects in the Spectra of 3d Impurities in Heteropolar Semiconductors," Phys. Rev. B. 30, 3430 3455 (1984).(PDF)

9. M. Caldas, A. Fazzio, and A. Zunger,"A Universal Trend in the Binding Energies of Deep Impurities," Appl. Phys. Letters 45, 671 673 (1984).(PDF)

10. H. Katayama Yoshida and A. Zunger,"Localization and Magnetism of Interstitial Iron Impurity in Silicon," Physical Review Letters 53, 1256 1259 (1984).(PDF)

11. U. Lindefelt and A. Zunger,"Breathing Mode Relaxation Around Tetrahedral Interstitial 3d Impurities in Silicon," Phys. Rev. B. ¬Rapid Communications 30, 1102-1105 (1984).(PDF)

12. U. Lindefelt and A. Zunger,"Interstitial Transition Atom Impurities in Silicon: Electronic Structure and Lattice Relaxation," J. Phys. C 17, 6047-6062 (1984).(PDF)

13. A. Zunger,"Composition Dependence of Deep Impurity Levels in Alloys," Physical Review Letters 54, 848 (1985), (Comment).(PDF)

14. U. Lindefelt and A. Zunger,"Symmetric Relaxation Around Interstitial 3d Impurities in Silicon," in 17th International Conference on the Physics of Semiconductors, edits. J. Chadi and W. Harrison (Springer-Verlag, New York, 1985), pp. 729-732.(PDF)

15. V. A. Singh and A. Zunger,"Electronic Structure of Transition Atom Impurities in GaP," Phys. Rev. B. 31, 3729-3759 (1985).(PDF)

16. M. Caldas, A. Fazzio, and A. Zunger, "Chemical Trends and Universalities in the Spectra of Transition Metal Impurities in Semiconductors," J. Electron. Mat. 14a, 1035 (1985).(PDF)

17. A. Zunger, "Theory of 3d Transition Atom Impurities in Semiconductors," Annual Review of Material Science 15, 411 453 (1985).(PDF)

18. H. Katayama Yoshida and A. Zunger,"Hyperfine Interaction of the Iron Impurity Nuclei at the Tetrahedral Interstitial Site in Silicon," in 17th International Conference on the Physics of Semiconductors, edits. J. Chadi and W. Harrison (Springer-Verlag, New York, 1985) pp. 733-736.(PDF)

19. H. Katayama-Yoshida and A. Zunger,"Exchange-Correlation Induced Negative Effective U," Physical Review Letters 55, 1618-1621 (1985).(PDF)

20. H. Katayama-Yoshida and A. Zunger,"Chemical Trends in Ground and Excited State Properties of Interstitial 3D Impurities in Silicon," Phys. Rev. B. Rapid Communications 31, 8317 8320 (1985).(PDF)

21. H. Katayama-Yoshida and A. Zunger,"Calculation of the Spin Polarized Electronic Structure of Interstitial Iron Impurity in Silicon," Phys. Rev. B. 31, 7877-7899 (1985).(PDF)

22. H. Katayama-Yoshida and A. Zunger,"Electronic and Magnetic Properties of Interstitial 3d Impurities in Silicon," in Microscopic Identification of Electronic Defects in Semiconductors, edt. N. M. Johnson, S. G. Bishop, and G. D. Watkins, Mat. Res. Soc. 46, 111-116 (1985).(PDF)

23. A. Fazzio, M.J. Caldas, and A. Zunger,"Electronic Structure of Copper, Silver and Gold Impurities in Silicon," Phys. Rev. B. 32, 934 954 (1985).(PDF)

24. H. Katayama-Yoshida and Alex Zunger,"Prediction of a Low Spin Ground State in the GaAs:V2+ Impurity Systems," Phys. Rev. B. Rapid Communications 33, 2961-2964 (1986).(PDF)

25. H. Katayama-Yoshida and A. Zunger,"Magnetic Properties of Interstitial 3d Impurities in Silicon," J. Magnetism and Magnetic Materials 54-57, 1036-1038 (1986).(PDF)

26. A. Zunger, "Theory of 3d Impurities in Semiconductors," in 18th International Conference in Semiconductors, Ed. O. Engström, World Scientific, pp. 21-28 (1987).(PDF)

27. P. Mahadevan and A. Zunger,"First-Principles Investigation of the Assumption Ferromagnetism of 3d Transition Metal Impurities in GaAs," Physical Review B 69, 115211 (2004).(PDF)

28. P. Mahadevan and A. Zunger,"Trends in Ferromagnetism, Hole Localization and Acceptor Level Depth for Mn in GaN, GaP, GaAs, GaSb," App. Phys. Letters 85, 2860 (2004).(PDF)

1. S. H. Wei and A. Zunger,"Alloy Stabilized Semiconducting and Magnetic Zincblende Phase of MnTe," Physical Review Letters 56, 2391-2394 (1986).(PDF)

2. S.-H. Wei and A. Zunger, "Phase Stability and Band Structure of Semimagnetic Cd1 xMnxTe Semiconductor Alloy," in Ternary and Multinary Comp, Proc. 7th Int. Con., MRS, 1987, pp. 485-490.(PDF)

3. S.-H. Wei and A. Zunger,"Total Energy and Band Structure Calculation for Semimagnetic Cd1-xMnxTe Semiconductor Alloy and Its Binary Constituents," Phys. Rev. B. 35, B 2340-2365 (1987).(PDF)

4. S. H. Wei, and A. Zunger,"Band Structure and Electronic Excitations in Cd1 xMnxTe," J. Mat. Res. Soc. 89, 197-202 (1987).(PDF)

5. S.-H. Wei, and A. Zunger,"Electronic Origins of the Magnetic Phase Transitions in Zincblende Mn Chalcogenides," Phys. Rev. B. 48, 6111-6115 (1993).(PDF)

6. P. Mahadevan and A. Zunger,"Room-Temperature Ferromagnetism in Mn-Doped Semiconducting CdGeP2" Phys. Rev. Lett. 88, 047205 (28 Jan. 2002).(PDF)

7. P. Mahadevan and A. Zunger,"Ferromagnetism in Mn-doped GaAs due to Substitutional-Interstitial Complexes," Physical Review B 68, 075202 (2003).(PDF)

8. P. Mahadevan and A. Zunger,"First-Principles Investigation of the Assumption Ferromagnetism of 3d Transition Metal Impurities in GaAs," Physical Review B 69, 115211 (2004).(PDF)

9. P. Mahadevan and A. Zunger,"Trends in Ferromagnetism, Hole Localization and Acceptor Level Depth for Mn in GaN, GaP, GaAs, GaSb," App. Phys. Letters 85, 2860 (2004).(PDF)

10. P. Mahadevan and A. Zunger,"Unusual Directional Dependence of Exchange Energies in GaAs: Mn, is the RKKY limit ever relevant?" Physical Review Letters 93, 177201 (2004).(PDF)

11. Y.J. Zhao and A. Zunger,"Site Preference for Mn Substitution in Spintronic CuMnX2 Chalcopyrite Semiconductors," Phys. Rev. B. 69, 075208 (2004).(PDF)

12. Y.J. Zhao and A. Zunger,"Electronic Structure and Ferromagnetism of Mn-Substituted CuAlS2, CuGaS2, CuInS2, CuGaTe2", Phys. Rev. B. 69, 104422 (2004).(PDF)

13. P. Mahadevan, J.M. Osorio-Guillen and A. Zunger,"Origin of Transition Metal Clustering Tendencies in GaAs – Based Dilute Magnetic Semiconductors," Applied Physics Letters 86, 172,504 (2005).(PDF)

14. Y.J. Zhao and A. Zunger,"Practical Rules for Orbital-Controlled Ferromagnetism of 3d Impurities in Semiconductors," Journal of Applied Physics 98, 113,901 (2005).(PDF)

15. Y.J. Zhao and A. Zunger,"Zincblende Half-Metallic Ferromagnets are Rarely Stabilized by Epitaxy," Physical Review B 71, 132,403 (2005).(PDF)

16. A. Franceschetti, S.V. Barabash, J. Osorio, A. Zunger and M. Van Schilfgaarde,"Enhancement of Interactions Between Magnetic Ions in Semiconductors Due to De-Clustering," Phys. Rev. B, Rapid Communication 74, 241,303 (2006).(PDF)

17. J. Osorio-Guillen, Y. J. Zhao, S. V. Barabash and A. Zunger,"Structural Stability of (Ga, Mn) as Random Alloys, Ordered Compounds and GaAs/MnAs Superlattices from First-Principles," Physical Review B 74, 035305 (2006).(PDF)

18. J. M. Osorio, S. Barabash, S. Lany and A. Zunger,"Magnetism Without Magnetic Ions: Percolation, Exchange and Formation Energies of Magnetism-Promoting Intrinsic Vacancies in CaO," Physical Review Letters 96, 107203 (2006).(PDF)

19. A. Franceschetti, S. Dudiy, S. Barabash, A. Zunger and M. vanSchiffgaarde,"First-Principles Combinatorial Design of Transition Temperature in Multicomponent Systems: The Case of Mn in GaAs," Physical Review Letters 97, 047202 (2006).(PDF)

20. H. Raebiger, S. Lany, and A. Zunger,"Impurity clustering and ferromagnetic interactions that are not carrier-induced in dilute magnetic semiconductors: The case of Cu2O:Co," Physical Review Letters 99, 167203 (2007).(PDF)

21. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"Design rules to achieve high-TC ferromagnetism in (Ga, Mn) As alloys" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

22. J. Osorio-Guillen, S. Lany, and A. Zunger,"Atomic-control of conductivity vs. ferromagnetism in wide-gap oxides via selective doping: V, Nb, and Ta in anatase TiO2," Physical Review Letters 100, 036601 (2008).(PDF)

23. H. Raebiger, S. Lany, and A. Zunger,"Control of ferromagnetism via electron doping in In2O3," Physical Review Letters 101, 027203 (2008).(PDF)

24. S. Lany, H. Raebiger, and A. Zunger,"Magnetic interactions of Cr-Cr and Co-Co impurity pairs in ZnO within a band-gap corrected density functional approach," Phys. Rev. B Rapid Communication 77, 241201 (2008).(PDF)

25. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger,"Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys," Phys. Rev. B 78, 184109, (2008).(PDF)

26. J.A. Chan, S. Lany, A. Zunger,"Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides," Physical Review Letters 103, 016404 (2009).(PDF)

27. A. Zunger, S. Lany, and H. Raebiger,"The quest for dilute ferromagnetism in semiconductors: Guides and misguides by theory," Physics 3, 53 (2010).(PDF)

28. V. Fleurov, K. Kikoin, A. Zunger,"On the nature of the magnetism-promoting states in dilute magnetic semiconductor and oxide thin films," Journal of Nanoelectronics and Optoelectronics 8, 466-471 (2013).(PDF)

1. A. Zunger, "Structural Effects in Coherent Epitaxial Semiconductor Films," in Handbook of Crystal Growth, Vol 3, edited by D.T.J. Hurle, Elsevier, Amsterdam, pp. 998-1047 (1994).(PDF)

2. A. Zunger and D. M. Wood,"Structural Phenomena in Coherent Epitaxial Solids," J. Cryst. Growth 98, 1-17 (1989).(PDF)

3. D. M. Wood and A. Zunger,"Epitaxial Effects on Coherent Phase Diagrams," Phys. Rev. B. 40, 4062-4089 (1989).(PDF)

4. J. L. Martins and A. Zunger,"Stability of Ordered and Epitaxial Semiconductor Alloys," Physical Review Letters 56, 1400-1403 (1986).(PDF)

5. A. A. Mbaye, A. Zunger, and D.M. Wood,"Structural Stability and Selectivity of Thin Epitaxial Semiconductors," Applied Physics Letters 49, 782-784 (1986).(PDF)

6. A. A. Mbaye, D. M. Wood, and A. Zunger,"Stability of Pseudomorphic Epitaxial Semiconductors and Their Alloys," Phys. Rev. B. 37, 3008-3024 (1988).(PDF)

7. D. M. Wood and A. Zunger,"Epitaxial Effects on Coherent Phase Diagrams," Physical Review Letters 61, 1501-1504 (1988).(PDF)

8. S. H. Wei and A. Zunger,"Thermodynamic Stability of (AlAs)n (GaAs)n Superlattices and the Random Al0.5Ga0.5As Alloy," Physical Review Letters 61, 1505-1508 (1988).(PDF)

9. J. Z. Liu and A. Zunger,"Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N," Phys. Rev. B 77, 205201 (2008).(PDF)

10. J.Z. Liu, A. Zunger,"Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film," Journal of Physics: Condensed Matter 21, 29540 (2009).(PDF)

11. J.Z. Liu, G. Trimarchi, A. Zunger,"Prediction of ordering and spontaneous rotation of epitaxial habits in substrate-coherent InGaN and GaAsSb," Applied Physics Letters 95, 081901 (2009).(PDF)

12. V. Popescu, A. Zunger,"Localized interface states in coherent isovalent semiconductor heterojunctions," Phy. Rev. B. 84, 125315 (2011).(PDF)

13. V. Popescu, A. Zunger,"Localized interface states in coherent isovalent semiconductor heterojunctions (vol 84, 125315, 2011)," Phy. Rev. B. 84, 119908 (2011).(PDF)

1. A. Zunger,"Nonlocal Pseudopotential Calculation of the Electronic Properties of Relaxed GaAs (110) Surface," Phys. Rev. B. 22, 959-969 (1980).(PDF)

2. S. B. Zhang and A. Zunger,"Structure and Formation Energy of Steps on GaAs (001) 2 x 4," Mat. Sci. & Eng. B. 30. 127-136 (1995).(PDF)

3. S. B. Zhang and A. Zunger,"The Method of Linear Combination of Structural Motifs for Predicting Surface Step Energies: Application to GaAs (001)," Phys. Rev. B. 53, 1343-1356 (1996).(PDF)

4. S. B. Zhang and A. Zunger,"Predicted Structures and stabilities of the Surface A Grooves and Double Bilayer Height Steps on the GaAs (001) 2 x 4 surface," J. Cryst. Growth 163, 113-121 (1996).(PDF)

5. S. Froyen and A. Zunger,"Surface segregation & surface ordering in III-V semiconductor Alloys," Phys. Rev. B. 53, 4570-4575 (1996).(PDF)

6. S. B. Zhang and A. Zunger,"Structure of the As vacancy on GaAs (110) surfaces," Physical Review Letters 77, 119-122 (1996).(PDF)

7. S.B. Zhang and A. Zunger,"Surface-reconstruction-enhanced Solubility of N, P, As, and Sb in III-V Semiconductors," Apply. Phys. Lett. 71, 677-679 (1997).(PDF)

8. F. Reboredo, S.B. Zhang and A. Zunger,"Hydrogen-Induced Instability on the Flat (100) Si Surface via Steric Repulsion," Physical Review B. 63, Article No.125, 316 (2001).(PDF)

9. S. Lany, A. Zakutayev, T. O. Mason, J. F. Wager, K. R. Poeppelemeier, J.D. Perkins, J. J. Berry, D. S. Ginley, and A. Zunger,"Surface Origin of High Conductivities in Undoped In2O3 Thin Films," Physical Review Letters 108, 016802 (2012).(PDF)

1. A. Zunger,"The Initial Stage of Formation of a Metal-Semiconductor Interface: Al on GaAs (110)," J. Vac. Sci. Technol. 19, 690 692 (1981).(PDF)

2. A. Zunger,"Al on GaAs (110) Interface: The Possibility of Adatom Cluster Formation," Phys. Rev. B. 24, 4372 4391 (1981).(PDF)

3. R. R. Daniels, A. D. Katnani, T. X. Zhao, G. Margaritondo, and A. Zunger,"The Ini¬tial Adsorption State for Al on GaAs (110) and Its Role in the Schottky Barrier For¬mation," Physical Review Letters 49, 895 898 (1982).(PDF)

4. A. Zunger,"The Origin of Schottky Barriers on the Cleavage Plane of III V Semi¬conductors: Review of Some Recent Theoretical Work," Thin Solid Films 104, 301 316 (1983).(PDF)

5. T. X. Zhao, R. R. Daniels, A. D. Katnani, G. Margaritondo, and A. Zunger,"Schottky Barrier Formation and the Initial Metal-Atom Bonding State: InP(110) Al vs GaAs(110)-Al," J. Vac. Sec. Technol. B 1, 610 612 (1983). See also R. R. Daniels, A. D. Katnani, T. X. Zhao, G. Margaritondo, and A. Zunger, J. Vac. Sci. Technol. A1, 617 (1983) for a short summary.(PDF)

1. R.G. Dandrea, C.B. Duke, and A. Zunger,"Interfacial Atomic Structure and Band Offsets at Semiconductor Heterojunctions," J.Vac. Sci. Technol 10B, 1744-1753 (1992).(PDF)

2. R. G. Dandrea, S. Froyen, and A. Zunger,"Stability and Band Offsets of Heterovalent Superlattices: Si/GaP, Ge/GaAs and Si/GaAs," Phys. Rev. B. Rapid Communications 42, 3213-3216 (1990).(PDF)

3. S. H. Wei and A. Zunger,"Role of d orbitals in Valence Band Offsets in Common-Anion Semiconduc-tors," Physical Review Letters 59, 144-147 (1987).(PDF)

4. S.-H. Wei and A. Zunger,"Calculation of Valence Band Offset of Common-Anion Semiconductor Heterojunctions from Core Levels: The Role of Cation d Orbitals," J. Vac. Sci. Technol B 5, 1239-1245 (1987).(PDF)

5. D. G. Kilday, G. Margaritondo, T. F. Ciszek, S. K. Deb, S. H. Wei, and A. Zunger,"Common-Anion Rule and its Limits: Photoemission Studies of CuInxGa1 xSe2/Ge and CuxAg1 xInSe2/Ge Interfaces," Phys. Rev. B. Rapid Communications 36, 9388-9391 (1987).(PDF)

6. S. H. Wei and A. Zunger,"Role of Metal d States in II VI Semiconductors," Phys. Rev. B. 37, 8958-8981 (1988).(PDF)

7. S.-H. Wei and A. Zunger,"Electronic Structure and Stability of II VI Semiconductors and Their Alloys: The Role of Metal d Bands," J. Vac. Sci. Technol. 6A, 2597-2611 (1988).(PDF)

8. A. Nelson, C.R. Schwerdtfeger, S.H. Wei, and A. Zunger,"Theoretical and Experimental Studies of the ZnSe/CuInSe2 Heterojunction Band Offsets," Appl. Phys. Lett. 62, 2557-2559 (1993): A. J. Nelson, D. W. Niles, C. R. Schwerdtfeger, S.-H. Wei, A. Zunger, and H. Hochst, "Prediction and observation of II-VI/CuInSe2 heterojunction band offsets," Electron Spectro. and Relat. Phenol. 68, 185 (1994).(PDF)

9. S.-H. Wei, and A. Zunger,"Band Offsets at the CdS/CuInSe2 Heterojunction," Appl. Phys. Lett. 63, 2549-2551 (1993).(PDF)

10. A. Franceschetti, S.-H. Wei, and A. Zunger,"Type II→Type I Transitions in GaX/InX (001) Superlattices (X=P, Sb) as a Function of Period," Phys. Rev. B. Rapid Communications 50, 8094-8097 (1994).(PDF)

11. A. Franceschetti and A. Zunger,"Quantum Confinement-induced Γ→X transition in GaAs/GaAlAs quantum films, wires and dots," Phys. Rev. B. 52, 14,664 (1995).(PDF)

12. S.-H. Wei and A. Zunger,"Band offsets and optical bowing of chalcopyrites and Zn-based II-VI alloys," J. Appl. Phys. 78, 3846-3856, (1995).(PDF)

13. S.-H. Wei and A. Zunger,"InAsSb/InAs: A Type I or a Type II band alignment," Phys. Rev. B. 52, 12039-12044 (1995).(PDF)

14. S.-H. Wei and A. Zunger,"Chemical trends in band offsets in Zn and Mn-based II¬-VIs: d-level pinning and offset compression," Phys. Rev. B. Rapid Communications 53, 10,457-10,460 (1996).(PDF)

15. S.-H. Wei and A. Zunger,"Valence Band Splittings and Band Offsets in AlN, GaN, and InN," Apply. Phys. Lett. 69, 2719-2721 (1996).(PDF)

16. S.-H. Wei, and A. Zunger,"Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals" Appl. Phys. Lett. 72, 2011 (1998).(PDF)

17. S.-H. Wei, S.B. Zhang and A. Zunger,"First-principles Calculation of Band Offsets, Optical Bowings, and Defects in CdS, CdSe, CdTe and their Alloys," J. Appl. Phys. 87, 1304-1311 (2000).(PDF)

18. P.R.C. Kent, G. Hart and A. Zunger,"Biaxial Strain-Modified Valence and Conduction Band Offsets of Zincblende GaN, GaP, GaAs, InN, InP, InAs and Optical Bowing of Strained Epitaxial InGaN Alloys," Applied Physics Letters 81, 4377 (2002).(PDF)

19. L. Yu, A. Zunger,"A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces," Nature Communications 5, 5118 (2014).(PDF)

1. D. B. Laks and A. Zunger,"Theory of Interfacial Stability of Semiconductor Superlattices," Phys. Rev. B. 45, 14177-14188 (1992).(PDF)

2. D.B. Laks, and A. Zunger,"Identity of Conduction Band Minimum in (AlAs)1(GaAs)1 Superlattices: Intermixing-induced Reversal of States," Phys. Rev. B. Rapid Communications 45, 11411-11414 (1992).(PDF)

3. R. G. Dandrea, J. E. Bernard, S. H. Wei, and A. Zunger,"Stability of Coherently Strained Semiconductor Superlattices," Physical Review Letters 64, 36-39 (1990).(PDF)

4. D. M. Wood, S. H. Wei, and A. Zunger,"Thermodynamic Instability of Ultrathin Semiconductor Superlattices: The (001) (GaAs)1(AlAs)1 Structure," Physical Review Letters 58, 1123-1126 (1987).(PDF)

5. S. Froyen, D. M. Wood, and A. Zunger,"New Optical Transitions in Strained SinGen Superlattices," Phys. Rev. B. Rapid Communications 36, 4547-4550 (1987).(PDF)

6. S. Froyen, D. M. Wood, and A. Zunger,"New Ordering-Induced Optical Transitions in Strained Si-Ge Superlattices," Mat. Res. Soc. 91, 293-298 (1987).(PDF)

7. D. M. Wood, S. H. Wei, and A. Zunger,"Stability and Electronic Structure of Ultrathin [001] (GaAs)m(AlAs)m Superlattices," Phys. Rev. B. 37, 1342-1363 (1988).(PDF)

8. S. Froyen, D. M. Wood, and A. Zunger,"Structural and Electronic Properties of Epitaxial Thin-Layer Sin Gen Superlattices," Phys. Rev. B. 37, 6893-6907 (1988).(PDF)

9. S.-H. Wei and A. Zunger,"Electronic Structure of Ultrathin (GaAs)n(AlAs)n [001] Superlattices and the Ga0.5 Al0.5As Alloy," J. Appl. Phys. 63, 5794-5804 (1988).(PDF)

10. S. H. Wei and A. Zunger,"Thermodynamic Stability of (AlAs)n (GaAs)n Superlattices and the Random Al0.5Ga0.5As Alloy," Physical Review Letters 61, 1505-1508 (1988).(PDF)

11. S. H. Wei and A. Zunger,"(111)-Oriented (GaAs)n(AlAs)n Superlattices are Direct Band-Gap Materials for All n's," Appl. Phys. Lett. 53, 2077-2079 (1988).(PDF)

12. N. E. Christensen, S. H. Wei, and A. Zunger,"First-Principles Calculations of the Formation Energies of Ordered and Disordered Phases of AlAs-GaAs," Phys. Rev. B. 40, 1642-1646 (1989).(PDF)

13. S. Froyen, D. M. Wood, and A. Zunger,"Electronic Structure and Optical Properties of Si Ge Superlattices," Physical Review Letters (Comment) 62, 975 (1989).(PDF)

14. S. Froyen, D. M. Wood, and A. Zunger,"Electronic Structure of [110] Si-Ge Thin-layer Superlattices," Appl. Phys. Lett. 54, 2435-2437 (1989).(PDF)

15. S. Froyen, D. M. Wood, and A. Zunger,"Electronic Structure of Ultrathin SinGen Strained Superlattices: The Possibility of Direct Band Gaps," Thin Solid Films 183, 33-48 (1989).(PDF)

16. R. G. Dandrea and A. Zunger,"Prediction of Direct Band Gaps in Monolayer (001) and (111) GaAs/GaP Superlattices," Appl. Phys. Lett. 57, 1031-1033 (1990).(PDF)

17. R. Magri and A. Zunger,"Thermodynamic Instability of Ordered (001) AlGaAs2 in Bulk Form," Phys. Rev. B. 43, 1584 (1991).(PDF)

18. R. G. Dandrea and A. Zunger,"A First-Principles Study of Intervalley Mixing: Ultrathin GaAs/GaP Superlattices," Phys. Rev. B. 43, 8962-8989 (1991).(PDF)

19. J. E. Bernard and A. Zunger,"Strain Energy and Stability in Si/Ge Compounds, Alloys, and Superlattices," Phys. Rev. B. 44, 1663-1681 (1991).(PDF)

20. A. Franceschetti, and A. Zunger,"Pressure dependence of optical transitions in ordered GaP/InP superlattices," Appl. Phys. Lett. 65, 2990-2993 (1994).(PDF)

21. K. Mader, L. W. Wang, and A. Zunger,"Electronic Structure of Intentionally disordered AlAs/GaAs superlattices," Physical Review Letters 74, 2555-2559 (1995).(PDF)

22. K. Mader and A. Zunger,"Localization and Band Gap Pinning in Semiconductor Superlattices with Layer Thickness Fluctuations," Europhysics Letters 31, 107-112 (1995).(PDF)

23. K. Mader, L. W. Wang, and A. Zunger,"Electronic Consequences of Random Layer Thickness Fluctuations in AlAs/GaAs Superlattices," J. Appl. Phys. 78, 6639 (1995).(PDF)

24. Z. W. Lu, A. Zunger and B. M. Klein,"Thermodynamic instability of Ag/Au, and Cu/Pd superlattices," J. Superlatt. & Microstruct. 18, 161-175 (1995).(PDF)

25. L. W. Wang, K. Mader and A. Zunger,"Direct Calculation of the Transport Properties Of Disordered AlAs/GaAs Superlattices from the Electronic and Phonon Spectra," Phys. Rev. B. 53, 2010-2019 (1996).(PDF)

26. S. Froyen, A. Zunger and A. Mascarenhas,"Polarization fields and band offsets in GaInP/GaAs and ordered/disordered superlattices," Appl. Phys. Lett. 68, 2852-2854 (1996).(PDF)

27. L.W. Wang, S.H. Wei, T. Mattila, A. Zunger, I. Vurgaftman and J. R. Meyer,"Multi-band coupling and electronic structure of InAs/GaSb superlattices," Phys. Rev. B. 60, 5590-5596, (1999).(PDF)

28. R. Magri and A. Zunger,"Anticrossing and coupling of light-hole and heavy-hole states in (001) GaAs/GaAlAs heterostructures," Phys. Rev. B. 62, 10,364 (2000).(PDF)

29. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors," Physical Review Letters 108, 027401 (2012).(PDF)

30. L. Zhang, M. d’Avezac, J.W. Luo, A. Zunger,"Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires," Nanoletters 12, 984-991 (2012).(PDF)

31. J. Deng, A. Zunger, J. Z. Liu,"Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices," Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

1. R. G. Dandrea, S. Froyen, and A. Zunger,"Stability and Band Offsets of Heterovalent Superlattices: Si/GaP, Ge/GaAs and Si/GaAs," Phys. Rev. B. Rapid Communications 42, 3213-3216 (1990).(PDF)

2. R. Osorio, S. Froyen, and A. Zunger,"Superlattice Energetics and Alloy Thermodynamics of GaAs/Ge," Solid State Commun. 78, 249-255 (1991).(PDF)

3. R. Osorio, S. Froyen, and A. Zunger,"Structural Phase Transition in (GaAs)1 xGe2x and (GaP)1 xSi2x Alloys: Test of the Bulk Thermodynamic Description," Phys. Rev. B. 43, 14055-14072 (1991).(PDF)

4. L.W. Wang, S.H. Wei, T. Mattila, A. Zunger, I. Vurgaftman and J. R. Meyer,"Multi-band coupling and electronic structure of InAs/GaSb superlattices," Phys. Rev. B. 60, 5590-5596, (1999).(PDF)

5. R. Magri, L.W. Wang, A. Zunger, I. Vurgaftman and J.R. Meyer,"Anticrossing Semiconducting Band Gap in Nominally Semimetallic InAs/GaSb Superlattices," Phys. Rev. B. 61, 10,235 (2000).(PDF)

6. K. Kim and A. Zunger,"Spatial correlations in GaInAsN alloys and their effects on band gap enhancement and electron localization," Physical Review Letters 86, 2609-2612 (2001).(PDF)

7. R. Magri and A. Zunger,"Effects of interfacial atomic segregation on optical properties of InAs/GaSb superlattices," Phys. Rev. B, Rapid Communications 64, 081305 (2001).(PDF)

8. R. Magri and Alex Zunger,"Effects of Interfacial Atomic Segregation and Intermixing on the Electronic Properties of InAs/GaSb Superlattices," Physical Review B 65, 165302 (2002).(PDF)

9. R. Magri and A. Zunger,"Segregation Effects on the Optical Properties of InAs/GaSb Superlattices," Physica E 13, 325 (2002).(PDF)

10. L.G. Wang and A. Zunger,"Cluster Doping Approach for Wide-Gap Semiconductors," Phys. Rev. Lett. 90, 256401 (2003).(PDF)

11. L.G. Wang and A. Zunger,"Dilute Non-isovalent (II-VI)-(III-V) Semiconductor Alloys: Monodoping, Co-doping and Cluster Doping in ZnSe-GaAs," Phys. Rev. B 68, 125211 (2003).(PDF)

12. R. Magri and A. Zunger,"Predicting Interband Transition Energies for InAs/GaSb Superlattices using the Empirical Pseudopotential Method," Phys. Review B 68, 155329 (2003).(PDF)

13. R. Magri and A. Zunger,"Theory of Optical Properties of 6.1 D III-V Superlattices: The Role of the Interface," J. Vac. Sci. Technol. B 21, 1896 (2003).(PDF)

14. R. Magri and A. Zunger,"Theory of Optical Properties of Segregated InAs/GaSb Superlattices," IEE Proceedings Optoelectronics 140, 409 (2003).(PDF)

15. R. Magri, A. Zunger and H. Kroemer,"Evolution of the band gap and band edge energies of the lattice-matched GaInAsSb/GaSb and GaInAsSb/InAs alloys as a function of composition," Journal of Applied Physics 98, 043,701 (2005).(PDF)

16. P. Piquini, P. A. Graf, and A. Zunger,"Band gap design of quarternary (In,Ga)(As,Sb) semiconductors via the inverse band structure approach," Physical Review Letters 100, 186403 (2008).(PDF)

17. P. Piquini, A. Zunger, and R. Magri"Pseudopotential calculations of band gaps and band edges of short-period (InAs)n/(GaSb)m superlattices with different substrates, layer orientations and interfacial bonds," Phys. Rev. B 77, 115314 (2008).(PDF)

Subject Description

1. S. H. Wei and A. Zunger,"Band Gaps and Spin-Orbit Splitting of Ordered and Disordered AlxGa1 xAs and GaAsxSb1 x Alloys," Phys. Rev. B. 39, 3279-3304 (1989).(PDF)

2. S. H. Wei and A. Zunger,"Negative Spin-Orbit Bowing in Semiconductors Alloys," Phys. Rev. B. Rapid Communications 39, 6279-6289 (1989).(PDF)

3. Z.W. Lu, S.-H. Wei, and A. Zunger,"Relativity-Induced Ordering and Phase-Separation in Intermetallic Compounds," Europhysics Letters 21, 221-226 (1993).(PDF)

4. J.W. Luo and A. Zunger,"Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe," Physical Review Letters 105, 176805 (2010).(PDF)

5. J.W. Luo, G. Bester, A. Zunger,"Full-Zone Spin Splitting for Electrons and Holes in Bulk GaAs and GaSb," Physical Review Letters 102, 056405 (2009).(PDF)

6. J.W. Luo, A.N. Chantis, M. van Schilfgaarde, G. Bester and A. Zunger,"Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system," Phys. Rev. Lett. 104, 066405 (2009).(PDF)

7. J.W. Luo, A. N. Chantis, M. van Schilfgaarde, G. Bester, and A. Zunger,"Discovery of a Novel Linear-in-k Spin Splitting for Holes in the 2D GaAs/AlAs System," Physical Review Letters 104, 066405 (2010).(PDF)

8. J.W. Luo, L. Zhang, A. Zunger,"Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors," Phy. Rev. B. 84, 121303 (2011).(PDF)

9. J.W. Luo and A. Zunger,"Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe (vol 105,176805, 2010)," Physical Review Letters 106, 069902 (2011).(PDF)

10. J. Vidal, X. Zhang, L. Yu, J.W. Luo, and A. Zunger,"False-postive and false-negative assignments of topological insulators in density functional theory and hybirds," Phy. Rev. B. 84, 041109(R) (2011).(PDF)

11. J. Vidal, X. Zhang, V. Stevanovic, J.W. Luo, A. Zunger,"Large insulating gap in topological insulators induced by negative spin-orbit splitting," Phy. Rev. B. 86, 075316 (2012).(PDF)

12. Yue Cao, J. A.Waugh, X-W. Zhang, J-W. Luo, Q.Wang, T. J. Reber, S. K. Mo, Z. Xu,A. Yang, J. Schneeloch, G. D. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger and D. S. Dessau" Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators" Nature Physics 9 , 499 (2013)(PDF)

13. X. Zhang, Q. Liu, J.W. Luo, A. J. Freeman, A. Zunger,"Hidden spin polarization in inversion-symmetric bulk crystals," Nature Physics 10, 387-393 (2014).(PDF)

14. G. Trimarchi, X. Zhang, A. J. Freeman, A. Zunger,"Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators," Phy. Rev. B. 90, 161111 (2014).(PDF)

15. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"Switching a normal insulator into a topological insulator via electric field with application to phosphorene," Nanoletters 15, 1222-1228 (2015).(PDF)

16. S. A. Tarasenko, M. V. Durnev, M. O. Nestoklon, E. L. Ivchenko, J.W. Luo, A. Zunger,"Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces," Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

17. Q. Liu, X. Zhang, A. Zunger,"Intrinsic Circular Polarization in Centrosymmetric Stacks of Transition- Metal Dichalcogenide Compounds," Physical Review Letters 114, 087402 (2015).(PDF)

Subject Description

1. A. Zunger,"Practical Doping Rules," Appl. Phys. Lett. 83, 57 (2003).(PDF)

2. S.B. Zhang, S.H. Wei and A. Zunger,"A Phenomenological Model for Systematization and Prediction of Doping Limits in II-VI and I-III-VI2 Compounds," J. Appl. Phys. 83, 3192 (1998).(PDF)

3. S.B. Zhang, S-H Wei and A. Zunger,"Overcoming Doping Bottlenecks in Semiconductors and Wide-Gap Materials," Physica-B 273-274, 976-980 (1999).(PDF)

4. S.B. Zhang, S.H. Wei and A. Zunger,"The microscopic origin of the phenomenological doping-limit-rule in semiconductors and insulators," Physical Review Letters 84, 1232-1235 (2000).(PDF)

5. S.B. Zhang, S.H. Wei and A. Zunger,"Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO" Phys. Rev. B 63, Article No.075,205 (2001).(PDF)

6. C. Kilic and A. Zunger,"n-type doping of oxides by hydrogen," Appl. Physics Letters 80, 73 (2002).(PDF)

7. L.G. Wang and A. Zunger,"Cluster Doping Approach for Wide-Gap Semiconductors," Phys. Rev. Lett. 90, 256401 (2003).(PDF)

8. L.G. Wang and A. Zunger,"Dilute Non-isovalent (II-VI)-(III-V) Semiconductor Alloys: Monodoping, Co-doping and Cluster Doping in ZnSe-GaAs," Phys. Rev. B 68, 125211 (2003).(PDF)

9. Y.J. Zhao, C. Persson, S. Lany and A. Zunger,"Why can CuInSe2 be readily equilibrium doped n-type, but the wider-gap CuGaSe2 cannot?" Appl. Phys. Lett. 85, 5860 (2004).(PDF)

10. H. Raebiger, S. Lany, and A. Zunger,"Origins of the p-type nature and cation deficiency in Cu2O and related materials," Phys. Rev. B 76, 045,209 (2007).(PDF)

11. S. Lany, J. Osorio-Guillen, and A. Zunger,"Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO," Phys. Rev. B Rapid Communication 75, 241,203 (2007).(PDF)

12. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides," Advanced Functional Materials 21, 4493-4501 (2011).(PDF)

Subject Description

1. C. Kilic and A. Zunger,"Origins of co-existence of conductivity and transparency in SnO2," Physical Review Letters 88, Article No. 095501 ( 2002).(PDF)

2. S. Lany and A. Zunger,"Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides," Physical Review Letters 98, 045,501 (2007).(PDF)

3. J. Osorio-Guillen, S. Lany, and A. Zunger,"Atomic-control of conductivity vs. ferromagnetism in wide-gap oxides via selective doping: V, Nb, and Ta in anatase TiO2," Physical Review Letters 100, 036601 (2008).(PDF)

5. S. Lany and A. Zunger,"Comment on: Intrinsic n-type Behavior in Transparent Conduction Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO," Physical Review Letters 106, 069601 (2011).(PDF)

6. H. Peng, A. Zakutayev, S. Lany, T. R. Paudel, M. d’Avezac, P. F. Ndione, J. D. Perkins, D. S. Ginley, A. R. Nagaraja, N. H. Perry, T. O. Mason, A. Zunger,"Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design," Advanced Functional Materials 23, 5267-5276 (2013).(PDF)

7. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger" Design and discovery of a novel Half‐Heusler transparent hole conductor made of all metallic heavy elements" Nature Communication (In Press)(PDF)

Subject Description

1. A. Zunger, "Semiempirical LCAO Calculations on Electronic and Dynamic Properties of α and γ Nitrogen Crystals and Nitrogen Aggregates," Molecular Physics 28, 713-727 (1974).(PDF)

2. A. Zunger and E. Huler,"Calculation of Structural Properties and Vibrational Frequencies in α a and γ-N2 Crystals," J. Chem. Phys. 62, 3010-3023 (1975).(PDF)

3. E. Huler and A. Zunger,"Lattice Dynamics of Solids α and γ Nitrogen Crystals at Various Pressures," Phys. Rev. B. 12, 5878-5889 (1975).(PDF)

4. E. Huler and A. Zunger,"Calculation of the Equilibrium Configuration and Intermolecular Frequencies of Water Dimers and Hexagonal Ice," Chem. Phys. 13, 433-440 (1975).(PDF)

5. A. Zunger,"One-Electron Broken Symmetry Approach to the Core Hole Spectra of Semiconductors," Physical Review Letters 50, 1215-1218 (1983).(PDF)

6. S. B. Zhang, S. H. Wei and A. Zunger,"d-band excitations in II-VI semiconductors: a broken symmetry approach to the core hole," Phys Rev. B. 52, 13975-13982 (1995).(PDF)

7. A. Franceschetti and A. Zunger,"Direct Pseudopotential Calculation of Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots," Physical Review Letters 78, 915-918 (1997).(PDF)

8. V. Ozolins and A. Zunger,"First-Principles Theory of the Evolution of Vibrational Properties with Long-range Order in GaInP2," Phys. Rev. B. Rapid Communications 57, R9404 (1998).(PDF)

9. V. Ozolins, C. Wolverton and A. Zunger,"First principles theory of vibrational effects on the phase stability of Cu Au compounds and alloys," Phys. Rev. B. Rapid Communications 58, R5897 (1998).(PDF)

10. H. X. Fu, V. Ozolins and A. Zunger,"Phonons in GaP quantum dots," Phys. Rev. B. 59, 2881-2887 (1998).(PDF)

11. H. Fu, L. W. Wang and A. Zunger,"Excitonic exchange splitting in bulk semiconductors," Phys. Rev. B. 59, 5568-5574 (1999).(PDF)

12. V. Ozolins and A. Zunger,"Theory of systematic absence of NaCl Type (beta Sn Type) high pressure phases in covalent (ionic) semiconductors," Physical Review Letters 82, 767 (1999).(PDF)

13. K. Kim, V. Ozolins and A. Zunger,"Instability of the high-pressure CsCl structure in most III-V semiconductors," Phys. Rev. B. Rapid Communication 60, R8449 (1999).(PDF)

14. V. Ozolins and A. Zunger,"First-principles theory of the evolution of vibrational properties with long-range order in GaInP2," Phys. Review B 63, Article No.087202 (2001).(PDF)

15. A. Zunger, K. Kim and V. Ozolins,"Why are the conventionally-assumed high-pressure crystal structures of ordinary semiconductors unstable?" Phys. Stat. Solidi B 223, 369-378 (2001).(PDF)

Subject Description

1. J. P. Perdew and A. Zunger,"Self-Interaction Correction To Density Functional Approximations For Many Electron Systems," Phys. Rev. B. 23, 5048 5079 (1981).(PDF)

2. J. P. Perdew, E. McMullen, and A. Zunger,"Density Functional Theory of Atomic Correlation Energies: A Simple Analytic Model and a Challenge," Phys. Rev. A. 23, 2785 2789 (1981).(PDF)

3. A. Zunger,"One-Electron Broken Symmetry Approach to the Core Hole Spectra of Semiconductors," Physical Review Letters 50, 1215-1218 (1983).(PDF)

4. A. Fazzio, M. Caldas, and A. Zunger,"Separation of Many and One Electron Effects in the Spectra of 3d Impurities in Semiconductors," Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

5. A. Fazzio, M. Caldas, and A. Zunger,"Separation of Many and One Electron Effects in the Spectra of 3d Impurities in Semiconductors," Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

6. A. Fazzio, M. J. Caldas, and A. Zunger,"Many-Electron Multiplet Effects in the Spectra of 3d Impurities in Heteropolar Semiconductors," Phys. Rev. B. 30, 3430 3455 (1984).(PDF)

7. A. Fazzio and A. Zunger,"Many Electron Multiplet Effects in the Optical Spectra of NiO, CoO and MnO," Solid State Commun. 52, 265 269 (1984).(PDF)

8. H. Katayama-Yoshida and A. Zunger,"Exchange-Correlation Induced Negative Effective U," Physical Review Letters 55, 1618-1621 (1985).(PDF)

9. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"Short-range vs. long-range electron-hole exchange interactions in semiconductor quantum dots," Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

10. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"Many-body pseudopotential theory of excitons in InP and CdSe quantum dots," Phys. Rev. B. 60, 1819 (1999).(PDF)

11. J.A. Chan, S. Lany, A. Zunger,"Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides," Physical Review Letters 103, 016404 (2009).(PDF)

1. A. Zunger,"A Molecular Calculation of Electronic Properties of Layered Crystals. I. Truncated Crystal Approach for Hexagonal Boron-Nitride," J. Phys. C 7, 76-96 (1974).(PDF)

2. A. Zunger,"A Molecular Calculation of Electronic Properties of Layered Crystals. II Periodic Small Cluster Calculation for Graphite and Boron Nitride," J. Phys. C 7, 96-106 (1974).(PDF)

3. A. Zunger,"Iterative Extended Huckel Calculation on Hexagonal Boron Nitride," Solid State Commun. 11, 1727-1730 (1972).(PDF)

4. A. Katzir, J. T. Suss, A. Zunger, and A. Halperin,"Point Defects in Hexagonal Boron-Nitride. I. EPR, Thermoluminescence and Thermally-Stimulated-Current Measure¬ments," Phys. Rev. B. 11, 2370-2377 (1975).(PDF)

5. A. Zunger and A. Katzir,"Point Defects in Hexagonal Boron-Nitride. II. Theoretical Studies," Phys. Rev. B. 11, 2378-2390 (1975).(PDF)

6. A. Zunger,"Small Periodic Cluster Calculation on Point Defect Problems in Hexagonal Layered Solids," J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

7. A. Zunger, A. Katzir, and A. Halperin,"Optical Properties of Hexagonal Boron Nitride," Phys. Rev. B. 13, 5560-5573 (1976).(PDF)

8. A. Zunger and A. J. Freeman,"Self-consistent Numerical Basis Set LCAO Investigation of Electronic and Structural Properties of TiS2," Phys. Rev. B. 16, 906-924 (1977).(PDF)

9. A. Zunger,"Self-consistent LCAO Calculation of the Electronic Properties of Graphite. I. The Regular Graphite Lattice," Physical Rev. B. 17, 625-641, (1978).(PDF)

10. A. Zunger and R. Englman,"Self-consistent LCAO Calculation of the Electronic Properties of Graphite. II. Point Vacancy in the Two-Dimensional Crystal," Phys. Rev. B. 17, 642-661, (1978).(PDF)

11. A. Zunger and A. J. Freeman,"Band Structure and Lattice Instability of TiSe2," Phys. Rev. B. 17, 1839-1842 (1978).(PDF)

12. A. Zunger and A. J. Freeman,"Structurally-Induced Semimetal to Semiconductor Transition in TiSe2," Physical Review Letters 40, 1155 (1978).(PDF)

13. A. Zunger and A. J. Freeman,"Electronic Structure of lT-VSe2," Phys. Rev. B. 19, 6001-6009 (1979).(PDF)

14. L. Zhang, A. Zunger,"Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes," Nanoletters 15, 949-957(2015).(PDF)

15. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"Switching a normal insulator into a topological insulator via electric field with application to phosphorene," Nanoletters 15, 1222-1228 (2015).(PDF)

16. Q. Liu, X. Zhang, A. Zunger,"Intrinsic Circular Polarization in Centrosymmetric Stacks of Transition- Metal Dichalcogenide Compounds," Physical Review Letters 114, 087402 (2015).(PDF)

1. C. Wolverton and A. Zunger,"Prediction of Li Intercalation and Battery Voltages in Cubic vs. Rhombohedral LixCoO2," J. Electrochem. Soc. 145, 2424 (1998).(PDF)

2. C. Wolverton and A. Zunger,"Cation- and vacancy-ordering in LixCoO2," Phys. Rev. B. 57, 2242 (1998).(PDF)

3. C. Wolverton and A. Zunger,"First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in LixCoO2" Physical Review Letters 81, 606 (1998). C. Wolverton and A. Zunger, "First-Principles Theory of Cation and Intercalation Ordering in LixCoO2 (1998)," D.S. Ginley, et al., eds., Materials Research Society Symposium Proc. Vol. 496, Warrendale, PA, pp. 77-88.(PDF)

4. M. Sanati, G. Hart and A. Zunger,"Ordering Tendencies in Octahedral MgO-ZnO Alloys," Phys. Rev. B 68, 155210 (2003).(PDF)

5. J. M. Osorio, S. Barabash, S. Lany and A. Zunger,"Magnetism Without Magnetic Ions: Percolation, Exchange and Formation Energies of Magnetism-Promoting Intrinsic Vacancies in CaO," Physical Review Letters 96, 107203 (2006).(PDF)

6. S. Lany, J. Osorio-Guillen, and A. Zunger,"Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO," Phys. Rev. B Rapid Communication 75, 241,203 (2007).(PDF)

7. J. Osorio-Guillen, S. Lany, S. V. Barabash, and A. Zunger,"Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides: Magnetically interacting cation vacancies and their percolation in HfO2," Phys. Rev. B 75, 184,421 (2007).(PDF)

8. H. Raebiger, S. Lany, and A. Zunger,"Impurity clustering and ferromagnetic interactions that are not carrier-induced in dilute magnetic semiconductors: The case of Cu2O:Co," Physical Review Letters 99, 167203 (2007).(PDF)

9. J. Osorio-Guillen, S. Lany, and A. Zunger,"Atomic-control of conductivity vs. ferromagnetism in wide-gap oxides via selective doping: V, Nb, and Ta in anatase TiO2," Physical Review Letters 100, 036601 (2008).(PDF)

10. H. Raebiger, S. Lany, and A. Zunger,"Control of ferromagnetism via electron doping in In2O3," Physical Review Letters 101, 027203 (2008).(PDF)

11. H. Raebiger, S. Lany, A. Zunger,"Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO," Phys. Rev. B 79, 165202 (2009).(PDF)

12. J.A. Chan and A. Zunger," II-VI oxides phase separate whereas the corresponding carbonates order; the stabilizing role of anionic groups," Phys. Rev. B 80, 165201 (2009).(PDF)

13. X. Zhang, A. Zunger,"Diagrammatic separation of different crystal structures of A2BX4 compounds without energy minimization: a pseudopotential orbital radii approach," Advanced Functional Materials 20, 1944-1952 (2010).(PDF)

14. S. Lany, A. Zunger,"Many-body GW calculation of the oxygen vacancy in ZnO," Phys. Rev. B 81, 113201 (2010).(PDF)

15. V. Stevanovic, M. d’Avezac, A. Zunger,"Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides," Physical Review Letters 105, 075501 (2010).(PDF)

16. V. Stevanovic, M. d’Avezac, A. Zunger,"Universal Electrostatic Origin of Cation Ordering in A2BO4 Spinel Oxides," J. Am. Chem. Soc. 133, 11649-11654 (2011).(PDF)

17. T. R. Paudel, S. Lany, M. d’Avezac, A. Zunger,"Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co2ZnO4 and Rh2ZnO4," Phy. Rev. B. 84, 064109 (2011).(PDF)

18. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poeppelmeier, K. Biswas, S. Lany, A. Zunger,"Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study," Phy. Rev. B. 84, 165116 (2011).(PDF)

19. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides," Advanced Functional Materials 21, 4493-4501 (2011).(PDF)

20. J. D. Perkins, T. R. Paudel, A. Zakutayev, P. F. Nidone, P. A. Parilla, D. L. Young, S. Lany, D. S. Ginley, A. Zunger, N. H. Perry, Y. Tang, M. Grayson, T. O. Mason, J. S. Bettinger, Y. Shi, and M. F. Toney,"Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels," Phy. Rev. B. 84, 205207 (2011).(PDF)

21. A. R. Nagaraja, N. H. Perry, T. O. Mason, Y. Tang, M. Grayson, T. R. Paudel, S. Lany, A. Zunger,"Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4," Journal of the American Ceramic Society 95, 269-274 (2012).(PDF)

22. A. Zakutayev, T. R. Paudel, P. F. Ndione, J. D. Perkins, S. Lany, A. Zunger, and D. S. Ginley,"Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films," Phy. Rev. B. 85, 085204 (2012).(PDF)

23. S. Lany, A. Zakutayev, T. O. Mason, J. F. Wager, K. R. Poeppelemeier, J.D. Perkins, J. J. Berry, D. S. Ginley, and A. Zunger,"Surface Origin of High Conductivities in Undoped In2O3 Thin Films," Physical Review Letters 108, 016802 (2012).(PDF)

24. K. P. McKenna, M. J. Wolf, A. L. Shluger, S. Lany, A. Zunger,"Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2," Physical Review Letters 108, 116403 (2012).(PDF)

25. N. H. Perry, T. O. Mason, C. Ma, A. Navrotsky, Y. Shi, J. S. Bettinger, M. F. Toney, T. R. Paudel, S. Lany, A. Zunger,"Co3O4-Co2ZnO4 spinels: The case of a solid solution," Journal of Solid State Chemistry 190, 143-149, (2012).(PDF)

26. L. Y. Lim, S. Lany, Y. Chang, E. Rotenberg, A. Zunger, M. F. Toney,"Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors," Phy. Rev. B. 86, 235113 (2012).(PDF)

27. H. Peng, A. Zakutayev, S. Lany, T. R. Paudel, M. d’Avezac, P. F. Ndione, J. D. Perkins, D. S. Ginley, A. R. Nagaraja, N. H. Perry, T. O. Mason, A. Zunger,"Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design," Advanced Functional Materials 23, 5267-5276 (2013).(PDF)

28. V. Stevanovic, S. Lany, D.S. Ginley, W. Tumas, A. Zunger,"Assessing capability of semiconductors to split water using ionization potentials and electron affinities only," Physical Chemistry Chemical Physics 16, 3706-3714 (2014).(PDF)

29. L. Yu, A. Zunger,"A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces," Nature Communications 5, 5118 (2014).(PDF)

30. Y. Shi, P. F. Ndione, L. Y. Lim, D. Sokaras, T-C. Weng, A. R. Nagaraja, A. G. Karydas, J. D. Perkins, T. O. Mason, D. S. Ginley, A. Zunger, M. F. Toney,"Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules," Chemistry of Materials 26, 1867-1873 (2014).(PDF)

31. G. Trimarchi, X. Zhang, A. J. Freeman, A. Zunger,"Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators," Phy. Rev. B. 90, 161111 (2014).(PDF)

32. J. Deng, A. Zunger, J. Z. Liu,"Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices," Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

33. Qihang Liu, Xiuwen Zhang, Hosub Jin, Kanber Lam2 Jino Im, Arthur J.Freeman and Alex Zunger"Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization" Phys. Rev B 91, 235204 (2015).(PDF)

1. D. M. Wood, A. Zunger, and R. deGroot,"Electronic Structure of Filled Tetrahedral Compounds," Phys. Rev. B. Rapid Communications 31, 2570-2573 (1985).(PDF)

2. A.E. Carlson, D.M. Wood, and A. Zunger,"Electronic Structure of LiZnN and the Interstitial Insertion Rule," Phys. Rev. B. Rapid Communications 32, 1386 1389 (1985).(PDF)

3. D.M. Wood and A. Zunger,"Electronic Structure of Generic Semiconductors: Antifluorite Silicides and III V's," Phys. Rev. B. 34, 4105-4120 (1986).(PDF)

4. S. H. Wei and A. Zunger,"Electronic Structure and Phase Stability of LiZnAs: A Half Ionic and Half Covalent Tetrahedral Semiconductor," Physical Review Letters 56, 528-531 (1986).(PDF)

5. S. H. Wei and A. Zunger,"Electronic Structure of MI3Sb-Type Filled Tetrahedral Semiconductors," Phys. Rev. B. 35, 3952-3961 (1987).(PDF)

6. D. M. Wood, S. H. Wei, and A. Zunger, "Electronic Structure and Stability of AIBIICV Filled Tetrahedral Compounds," in Ternary and Multinary Compounds, Proc. 7th Int. Conf., MRS, 1987, pp. 523-532.(PDF)

7. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures," Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

8. A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T. O. Mason, D. S. Ginley, A. Zunger,"Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach," J. Am. Chem. Soc. 135, 10048-10054 (2013).(PDF)

9. R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T. O. L. Sunde, D. Chon, K. R. Poeppelmeier, A. Zunger,"Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds", Nature Chemistry 7, 308-316 (2015).(PDF)

10. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger" Design and discovery of a novel Half‐Heusler transparent hole conductor made of all metallic heavy elements" Nature Communication (In Press)(PDF)

1. A. Zunger,"Anomalous Behavior of the Nitride Alloys," Phys. Stat. Sol. B 216, 117-123 (1999).(PDF)

2. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"Predictions and Systematizations of the Zincblende-Wurtizite Structural Energies in Binary Octet Compounds," Phys. Rev. B. Rapid Communications 45, 12130-12133 (1992).(PDF)

3. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"The Zincblende-Wurtizite Polytypism in Semiconductors," Phys. Rev. B. 46, 10086-10097 (1992).(PDF)

4. C.Y. Yeh, S.-H. Wei, and A. Zunger,"Relationships Between the Band Gaps of the Zincblende and Wurtzite Modifications of Semiconductors," Phys. Rev. B. Rapid Communications 50, 2715-2719 (1994).(PDF)

5. S.-H. Wei and A. Zunger,"Giant and Anomalously Composition dependent optical bowing coefficient in GaAsN alloys," Physical Review Letters 76, 664-667 (1996).(PDF)

6. L. Bellaiche, S.-H. Wei and A. Zunger,"Localization and Percolation in Semiconductor Alloys: GaAsN vs. GaAsP," Phys. Rev. B. 54, 17568-17576 (1996).(PDF)

7. L. Bellaiche, S.-H. Wei and Alex Zunger,"Composition-dependence of Interband Transition Intensities in Isovalent Semiconductor Alloys: GaPN vs. GaPAs," Phys. Rev. B. 56, 10233-10240 (1997).(PDF)

8. L. Bellaiche, S.-H. Wei and A. Zunger,"Band gaps of GaPN and GaAsN Alloys," Appl. Phys. Lett. 70, 3558-3560 (1997).(PDF)

9. L. Bellaiche, S.H. Wei and A. Zunger,"Bond Length Distribution in Tetrahedral vs. Octahedral Semiconductor Alloys: the Case of GaInN," Phys. Rev. B. 56, 13872-13877 (1997).(PDF)

10. L. Bellaiche and A. Zunger,"Effect of atomic short range order on the electronic and optical properties of GaAsN, GaInN and GaInAs alloys," Phys. Rev. B. 57, 4425 (1998).(PDF)

11. T. Mattila and A. Zunger,"Deep electronic gap levels induced by isovalent P and As impurities in GaN," Phys. Rev. B. 58, 1367 (1998).(PDF)

12. T. Mattila and A. Zunger,"P-P and As-As isovalent impurity pairs in GaN," Phys. Rev. B. 59, 9943-9953 (1999).(PDF)

13. T. Mattila and A. Zunger,"Predicted bond length variation in Wurtzite and Zinc-blende InGaN and AlGaN Alloys," J. Appl. Phys. 85, 160-167 (1999).(PDF)

14. T. Mattila, S.H. Wei and A. Zunger,"Localization and anticrossing of electron levels in GaAsN alloys," Phys. Rev. B. Rapid Communication 60, R11245-R11248 (1999).(PDF)

15. S.-H. Wei, S.B. Zhang and A. Zunger,"Band structure and stability of zincblende-based semiconductor polytypes," Phys. Rev. B. Rapid Communication 59, R2478-2481 (1999).(PDF)

16. P.R.C. Kent and A. Zunger,"Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition," Physical Review Letters 86, 2613-2616 (2001).(PDF)

17. P.R.C. Kent and A. Zunger,"Theory of Electronic Structure Evolution in GaAsN and GaPN Alloys," Physical Review B 64, Article Number 115,208 (2001).(PDF)

18. P.R.C. Kent and A. Zunger,"Carrier localization and the origin of luminescence in cubic InGaN alloys," Appl. Phys. Lett. 79, 1977 (2001).(PDF)

19. P.R.C. Kent and A. Zunger,"Nitrogen pairs and clusters in GaAs and GaP," Appl Phy. Lett. 79, 2339 (2001).(PDF)

20. P.R.C. Kent and A. Zunger,"Evolution of electronic states with composition in GaAsN alloys," Phys. Stat. Solidi. 228B, 253 (2001).(PDF)

21. P.R.C. Kent, L. Bellaiche and A. Zunger,"Pseudopotential Theory of III-V Nitrides," Semiconductor Science & Technol. 17, 851-859 (2002).(PDF)

22. P.R.C. Kent and A. Zunger,"Failure of Nitride Levels to emerge from Gap with Pressure," Appl. Phys. Letters 82, 559 (2003).(PDF)

23. C. Person and A. Zunger,"Deep Nitrogen-Induced Valence and Conduction Band States in GaAsN," Phys. Review B 68, 035212 (2003).(PDF)

24. S. Dudiy and A. Zunger,"Optical Consequences of Long Range Order in Wurtzite AlGaN Alloys," Physical Review B, Rapid Communications 68, 041302 (2003).(PDF)

25. S.V. Dudiy and A. Zunger,"Type-I to Type-II Transition at the Interface Between Random and Ordered Domains of AlGaN," Appl. Phys. Lett. 84, 1874 (2004).(PDF)

26. S.V. Dudiy, P. Kent and A. Zunger,"Penetration of electronic perturbations of dilute nitrogen impurities deep into the conduction band of GaPN," Physical Review B Rapid Communication 70, 161304 (2004).(PDF)

27. S.V. Dudiy and A. Zunger,"Searching for Alloy Configurations with Extreme Physical Properties: Genetic Algorithm Inverse Band Structure of Ga(P, N)," Physical Review Letters 97, 046401 (2006).(PDF)

28. S.V. Dudiy, A. Zunger, M. Felici, A. Polimeni, M. Capizzi, H.P. Xin and C.W. Tu,"Nitrogen-Induced Perturbation of the Valence Band States in Ga(P, N) Alloys," Physical Review B 74, 155,303(2006)(PDF)

29. J. Z. Liu and A. Zunger,"Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N," Phys. Rev. B 77, 205201 (2008).(PDF)

30. V. Popescu, and A. Zunger,"Effective Band Structure of Random Alloys," Physical Review Letters 104, 236403 (2010).(PDF)

1. A. Zunger and A. J. Freeman,"Ground State Electronic Properties of Diamond in the Local Density Formalism," Phys. Rev. B. 15, 5049-5065 (1977).(PDF)

2. A. Zunger and A. J. Freeman,"Defect State Models for Localized Excitations in LiF," Physics Letters 60A, 456 (1977).(PDF)

3. A. Zunger and A. J. Freeman,"Ground and Excited State Electronic Properties of LiF in the Local Density Model," Phys. Rev. B. 16, 2901-2926 (1977).(PDF)

4. A. Zunger and A. J. Freeman,"Ab Initio Self-Consistent Study of the Electronic Structure and Properties of Cubic Boron Nitride," Phys. Rev. B. 17, 2030-2041 (1978).(PDF)

5. A. Zunger,"First Principles Theoretical Study on the Electronic Properties of the B32 Intermetallic Compound - LiAl," Phys. Rev. B. 17, 2582-2594 (1978).(PDF)

6. A. Zunger and A. J. Freeman,"Electronic Structure and Properties of Cubic CdS," Phys. Rev. B. 17, 4850 (1978).(PDF)

7. A. Zunger and M. L. Cohen,"Electronic Structure of CuCl," Phys. Rev. B. 20, 1189-1193 (1979).(PDF)

8. D. B. Laks, R. Magri, and A. Zunger,"Diamond-like Order in Zincblende Compounds," Solid State Commun. 83, 21-26 (1992).(PDF)

9. S.-H. Wei, S.B. Zhang, and A. Zunger,"Off-Center Atomic Displacements in Zincblende Semiconductors," Physical Review Letters 70, 1639-1642 (1993): S.-H. Wei, S. B. Zhang, and A. Zunger, "Structural instability in zinc-blende semiconductors," Ferroelectrics 155, 127 (1994).(PDF)

10. S.-H. Wei and A. Zunger,"Electronic and Structural Anomalies in Lead Chalcogenides," Phys. Rev. B. 55, 13605-13610 (1997).(PDF)

11. S.-H. Wei and A. Zunger,"Predicted band gap pressure coefficients of all diamond and zincblende semiconductors," Phys. Rev. B. 60, 5404-5411 (1999).(PDF)

12. G. Hart and A. Zunger,"Electronic Structure of BAs and Boride III-V Alloys," Physical Review B 62, 13522 (2000).(PDF)

13. G.L. Hart and A. Zunger,"Origins of non-stoichiometry and vacancy ordering in ScS," Phys. Rev. Lett. 87, 275508 (2001)(PDF)

14. C. Person and A. Zunger,"s-d Coupling in Zincblende Semiconductors," Physical Review B 68, 073205 (2003).(PDF)