Alex Zunger

High Impact Journal publications (PRL, PRB Rapid Communications and others with IF > 10) in reversed chronological order from 2000

136. Fernando P. Sabino, Gustavo M. Dalpian, and Alex Zunger, "Light-induced Frenkel defect pair formation can lead to phase-segregation of otherwise miscible halide perovskite alloys" Adv. Energy Mater. 2023, 2301539 (2023) (PDF)

135. Lin-Ding Yuan, Xiuwen Zhang, Carlos Mera, and Alex Zunger, "Uncovering spin-orbit coupling independent hidden spin polarization of energy bands in antiferromagnets" Nat. Commun., 14, 5301 (2023) (PDF) (Supplemental Material)

134. Lin-Ding Yuan and Alex Zunger, "Degeneracy Removal of Spin Bands in Collinear Antiferromagnets with Non-Interconvertible Spin-Structure Motif Pair" Adv. Mater. 2023, 2211966 (2023) (PDF)

133. Jinglian Du, Oleksandr Malyi, Shun-Li Shang, Yi Wang, Xin-Gang Zhao, Feng Liu, Alex Zunger, and Zi-Kui Liu, "Density Functional Thermodynamics of Simultaneous Spin, Phonon and Displacement Degrees of Freedom in Antiferromagnetic-to-Paramagnetic Phase Transition in YNiO3" Materials Today Physics  27, 100805 (2022) (PDF)

132. Fernando P. Sabino, Alex Zunger, and Gustavo M. Dalpian, "Intrinsic doping limitations in inorganic lead halide perovskites" Materials Horizons 10.1039 (2022) (PDF)

131. Xingang Zhao, Zhi Wang, Oleksandr I. Malyi, Alex Zunger, "Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites" Materials Today 49, 107-122 (2021) (PDF) (Supplemental Material)

130. Alex Zunger and Oleksandr I. Malyi, "Understanding Doping of Quantum Materials" Chem. Rev. 2021, 121, 5, 3031-3060 (2021) (PDF)

129. Oleksandr I. Malyi and Alex Zunger, "False metals, real insulators, and degenerate gapped metals" Applied Physics Reviews, 7, 041310 (2020) (PDF)

128. Carlos Mera Acosta, Elton Ogoshi, Adalberto Fazzio, Gustavo Dalpian, and Alex Zunger, "The Rashba Scale: Emergence of Band Anti-Crossing as a Design Principle for Materials with Large Rashba Coefficient" Matter 3, 1-21 (2020) (PDF) (Supplemental Material) (Supporting Data)

127. Oleksandr I. Malyi, Gustavo M. Dalpian, Xingang Zhao, Zhi Wang, and Alex Zunger "Realization of predicted exotic materials: The burden of proof" Materials Today 32, 35-45 (2020) (accepted online in 2019) (PDF)

126. Zhi Wang, Qihang Liu, Jun-Wei Luo and Alex Zunger, "Digging for Topological Property in Disordered Alloys: The Emergence of Weyl Semimetal Phase and Sequential Band Inversions in PbSe-SnSe Alloys" Materials Horizons, 2019, 6, 2124 - 2134 (PDF)

125. Julien Varignon, Manuel Bibes and Alex Zunger, "Origin of band gaps in 3d perovskite oxides" Nat. Commun., 10, 1658 (2019). (PDF)

124. G. Dalpian, X.Zhao, Lawrence Kazmerski, Alex Zunger, "Formation and composition-dependent properties of alloys of cubic halide perovskites" Chem. Mater., 31 (7), 2497 (2019). (PDF)

123. Alex Zunger, "Beware of plausible predictions of fantasy materials" Nature 566, 447-449 (2019). (PDF)

122. Linding Yuan, Qihang Liu, Xiuwen Zhang, Jun-Wei Luo, Shu-Shen Li, and Alex Zunger, "Uncovering and tailoring hidden Rashba spin–orbit splitting in centrosymmetric crystals” Nat. Commun. 10, 906 (2019). (PDF)

121. Qihang Liu, Gustavo M. Dalpian and Alex Zunger, "Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers" Phys. Rev. Lett. 122, 106403 (2019). (PDF)

120. Qihang Liu, Qiushi Yao, Z. A. Kelly, C. M. Pasco, T. M. McQueen, S. Lany, Alex Zunger "Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap" Phys. Rev. Lett. 121, 186402 (2018). (PDF)

119. Xiuwen Zhang, Qihang Liu, Qiunan Xu, Xi Dai, Alex Zunger, "Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds" J. Am. Chem. Soc., 140, 13687–13694 (2018). (PDF)

118. Alex Zunger, "Inverse design in search of materials with target functionalities" Nature Reviews Chemistry, 2, 0121 (2018)​. (PDF)

117. Aron Walsh and Alex Zunger, "Instilling defect tolerance in new compounds" Nat. Mater. 16, 964 (2017). (PDF)

116. Jun-Wei Luo, Shu-Shen Li, Ilya Sychugov, Federico Pevere, Jan Linnros, and Alex Zunger, "Absence of redshift in the direct band gap of silicon nanocrystals with reduced size" Nat. Nanotechnol. 12, 930 (2017). (PDF)

115. Jun-Wei Luo, Shu-Shen Li, and Alex Zunger, "Rapid saturation of the hole Rashba effect under electric field in semiconductor nanowires" Phys. Rev. Lett. 119, 126401​ (2017). (PDF)

114. X. Zhang, L. B. Abdalla, Q. Liu and Alex Zunger, "Enabling electronic motif for topological insulation in ABO3 perovskites" Adv. Func. Mater. 27, 1701266 (2017). (PDF)

113. Xin-Gang Zhao, Dongwen Yang , Yuanhui Sun, Tianshu Li, Lijun Zhang, Liping Yu , and Alex Zunger, "Cu–In Halide Perovskite Solar Absorbers" J. Am. Chem. Soc. 137, 6718 (2017). (PDF)

112. Jaeseok Heo, Liping Yu, Emmeline Altschul, Benjamin E. Waters, John F. Wager, Alex Zunger, and Douglas A. Keszler, "CuTaS3: Intermetal transitions enable high solar absorption" Chemistry of Materials 29, 2594 (2017). (PDF)

111. Dongwen Yang, Jian Lv, Xingang Zhao, Qiaoling Xu, Yuhao Fu, Yiqiang Zhan, Alex Zunger, and Lijun Zhang, "Functionality-directed First-principles Screening of Hybrid Organic-inorganic Perovskites with Target Intrinsic Photovoltaic Functionalities" Chemistry of Materials 29, 524 (2017). (PDF)

110. Qihang Liu and Alex Zunger, "Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal MonoChalcogenides" Phy. Rev. X 7, 021019 (2017). (PDF)

109. Ilya Sychugov, Fatemeh Sangghaleh, Benjamin Bruhn, Federico Pevere, Jun-Wei Luo, Alex Zunger, and Jan Linnros, "Strong Absorption Enhancement in Si Nanorods" Nano Letters 16, 7937 (2016). (PDF)

108. Ilya Sychugov,  Federico Pevere,  Jun-Wei Luo,  Alex Zunger,  and Jan Linnros, "Single-dot absorption spectroscopy and theory of silicon nanocrystals" Phy. Rev. B. Rapid Communication 93, 161413 (2016). (PDF)

107. Q. Liu, X. Zhang, L. B. Abdalla and A. Zunger, "Transforming common III-V and II-VI semiconductor compounds into two-dimensional topological heterostructures: The case of CdTe/InSb superlattices" Adv. Func. Mater. DOI: 10.1002/adfm.201505357 (2016). (PDF)

106. Benjamin G. Lee, Jun Wei Luo, Nathan R. Neale, Matthew C. Beard, Daniel Hiller, Margit Zacharias, Alex Zunger, Pauls Stradins "Quasi-Direct Optical Transitions in Silicon Nanocrystals exceeding the intensity of bulk transitions" Nano Letters 16, 1583-1589 (2016).(PDF)

105. Xiuwen Zhang, Lijun Zhang, John D. Perkins, and Alex Zunger "Intrinsic transparent conductors without doping" Phys. Rev. Lett. 115, 176602 (2015). (PDF)

104. 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)

103. 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)

102. 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)

101. 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)

100. 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)

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

98 . 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)

97 . 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 6, 7308 (2015). (PDF)

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

95 . 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)

94 . 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)

93 . 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)

92 . 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)

91 . 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)

90 . 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)

89 . 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)

88 . 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)

87 . 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)

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

85 . 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)

84 . 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)

83 . 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)

82 . 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)

81 . 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)

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

79 . 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)

78 . 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)

77 . 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)

76 . 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)

75 . 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)

74 . 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)

73 . 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)

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

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

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

69 . 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)

68 . 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)

67 . 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)

66 . S. Lany, A. Zunger,"Polaronic hole localization and multiple hole binding of acdeptors in oxide wide-gap semiconductors," Phys. Rev. B Rapid Communications 80, 085202 (2009).(PDF)

65 . 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)

64 . 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)

63 . 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)

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

61 . 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)

60 . 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)

59 . 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)

58 . 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)

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

56 . 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)

55 . 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)

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

53 . 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)

52 . 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)

51 . 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)

50 . 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)

49 . 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)

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

47 . 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)

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

45 . 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)

44 . 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)

43 . 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)

42 . 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)

41 . 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)

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

39 . 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)

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

37 . 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)

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

35 . 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)

34 . 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)

33 . 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)

32 . 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)

31 . 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)

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

29 . 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)

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

27 . 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)

26 . 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)

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

24 . 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)

23 . 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)

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

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

20 . 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 . 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)

18 . 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)

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

16 . S. Dudiy and A. Zunger,"Optical Consequences of Long Range Order in Wurtzite AlGaN Alloys," Physical Review B, Rapid Communications 68, 041302 (2003).(PDF)

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

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

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

12 . 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)

11 . 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)

10 . 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)

9 . 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)

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

7 . 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)

6 . 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 . 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)

4 . 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)

3 . 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)

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

1 . 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)