Publications: Physical Review Letters and Rapid Communications

Physical Review Letters

  1. Prediction of an Excitonic Ground State in InAs/InSb Quantum Dots
    L. He, G. Bester, and A. Zunger
    Phys. Rev. Lett. 94, 016801 (2005) [link]

  2. Unusual Directional Dependence of Exchange Energies in GaAs Diluted with Mn: Is the RKKY Description Relevant?
    P. Mahadevan, A. Zunger, and D. D. Sarma
    Phys. Rev. Lett. 93, 177201 (2004) [link]

  3. Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors
    S. Lany and A. Zunger
    Phys. Rev. Lett. 93, 156404 (2004) [link]

  4. Theory of Excitonic Spectra and Entanglement Engineering in Dot Molecules
    G. Bester, J. Shumway, and A. Zunger
    Phys. Rev. Lett. 93, 047401 (2004) [link]

  5. Anomalous Grain Boundary Physics in Polycrystalline CuInSe2: The Existence of a Hole Barrier
    C. Persson and A. Zunger
    Phys. Rev. Lett. 91, 266401 (2003) [link]

  6. Pseudopotential Theory of Auger Processes in CdSe Quantum Dots
    L.-W. Wang, M. Califano, A. Zunger, and A. Franceschetti
    Phys. Rev. Lett. 91, 056404 (2003) [link]

  7. Cluster-Doping Approach for Wide-Gap Semiconductors: The Case of p-Type ZnO
    L. G. Wang and A. Zunger
    Phys. Rev. Lett. 90, 256401 (2003) [link]

  8. Adaptive Crystal Structures: CuAu and NiPt
    M. Sanati, L. G. Wang, and A. Zunger
    Phys. Rev. Lett. 90, 045502 (2003) [link]

  9. Origins of Coexistence of Conductivity and Transparency in SnO2
    Ç. Kiliç and A. Zunger
    Phys. Rev. Lett. 88, 095501 (2002) [link]

  10. Room-Temperature Ferromagnetism in Mn-Doped Semiconducting CdGeP2
    P. Mahadevan and A. Zunger
    Phys. Rev. Lett. 88, 047205 (2002) [link]
    [See also Erratum: Phys. Rev. Lett. 88, 159904 (2002) [link]]

  11. Origins of Nonstoichiometry and Vacancy Ordering in Sc1-xsquarexS
    G. L. W. Hart and A. Zunger
    Phys. Rev. Lett. 87, 275508 (2001) [pdf]

  12. First-Principles Predictions of Yet-Unobserved Ordered Structures in the Ag-Pd Phase Diagram
    S. Müller and A. Zunger
    Phys. Rev. Lett. 87, 165502 (2001) [pdf]

  13. Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition
    P. R. C. Kent and A. Zunger
    Phys. Rev. Lett. 86, 2613 (2001) [pdf]

  14. Spatial correlations in GaInAsN alloys and there effects on band gap enhancement and electron localization
    K. Kim and A. Zunger
    Phys. Rev. Lett. 86, 2609 (2001) [pdf]

  15. Evolution of III-V nitride alloy electronic structure: the localized to delocalized transition
    P. R. C. Kent and A. Zunger
    Phys. Rev. Lett. 86, 2613 (2001) [pdf]

  16. Indium-Indium Pair Correlation and Surface Segregation in InGaAs Alloys
    J.-H. Cho, S. B. Zhang, and A. Zunger
    Phys. Rev. Lett. 84,3654 (2000) [pdf]

  17. Microscopic Origin of the Phenomenological Equilibrium "Doping Limit Rule" in n-Type III-V Semiconductors
    S. B. Zhang, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 84 1232 (2000) [pdf]

  18. Electronic structure of sequence mutations in ordered GaInP2
    T. Mattila, S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 83, 2010 (1999) [pdf]

  19. Comment on "Quantum confinement and optical band gaps of Si nanocrystals"
    A. Franceschetti, L. W. Wang and A. Zunger
    Phys. Rev. Lett. 83, 1269 (1999) [pdf]

  20. Theory of systematic absence of NaCl-Type (beta-Sn Type) high-pressure phases in covalent (ionic) semiconductors
    V. Ozolins and A. Zunger
    Phys. Rev. Lett. 82, 767 (1998) [pdf]

  21. First-principles theory of vacancy order-disorder and intercalation battery voltages in LiCoO2
    C. Wolverton and A. Zunger
    Phys. Rev. Lett. 81, 606 (1998) [pdf]

  22. Quantum-size effects on the pressure-induced direct-to-indirectband gap transition in InP quantum dots
    H. Fu and A. Zunger
    Phys. Rev. Lett. 80, 5397 (1998) [pdf]

  23. The "Majority Representation" of Alloy Electronic States
    L. W. Wang, L. Bellaiche, S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 80, 4725 (1998) [pdf]

  24. Comment on "Anomalous Temperature Dependence of the X-ray Diffuse Scattering Intensity of Cu3Au"
    V. Ozolins, C. Wolverton and A. Zunger
    Phys. Rev. Lett. 79, 955 (1997) [pdf]

  25. Stabilization of Ternary Compoundsvia Ordered Arrays of Defect Pairs
    S. B. Zhang, S. H. Wei and A. Zunger
    Phys. Rev. Lett. 78, 4059 (1997) [pdf]

  26. Million-Atom PseudopotentialCalculationof Gamma-X Mixing in GaAs/AlAs Superlattices and Quantum Dots
    L. W. Wang, A. Franceschetti and A. Zunger
    Phys. Rev. Lett. 78, 2819 (1997) [pdf]

  27. Direct Pseudopotential Calculationof Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots
    A. Franceschetti and A. Zunger
    Phys. Rev. Lett. 78, 915 (1997) [pdf]

  28. Structure of the As vacancy on GaAs (110) surfaces
    S. B. Zhang and A. Zunger
    Phys. Rev. Lett. 77, 119 (1996) [pdf]

  29. Giant and anamalously composition-dependent optical bowing coefficient in GaAsN alloys
    S. H. Wei and A. Zunger
    Phys. Rev. Lett. 76, 664 (1996) [pdf]

  30. An Ising-like description of structurally-relaxed ordered and disordered Alloys
    C. Wolverton and A. Zunger
    Phys. Rev. Lett. 75, 3162 (1995) [pdf]

  31. Spin-polarization-induced structural selectivity in Pd3X and Pt3X (X=3d) compounds
    Z. W. Lu, B. M. Klein and A. Zunger
    Phys. Rev. Lett. 75, 1320 (1995) [pdf]

  32. Electronic Structure of Intentionally disordered AlAs/GaAs superlattices
    K. Mader, L.W. Wang and A. Zunger
    Phys. Rev. Lett. 74, 2555 (1995) [pdf]

  33. Dielectric Constants of Silicon quantum dots
    L. W. Wang and A. Zunger
    Phys. Rev. Lett. 73, 1039 (1994) [pdf]

  34. Off-Center Atomic Displacements in Zincblende Semiconductors
    S.-H. Wei, S.B. Zhang, and A. Zunger
    Phys. Rev. Lett. 70, 1639 (1993) [pdf]

  35. Evolution of Alloy Properties with Long-Range Order
    D. B. Laks, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 69, 3766 (1992) [pdf]

  36. Comment on the "Origins of Compositional Order in NiPt Alloys"
    Z. W. Lu, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 68, 1961 (1992) [pdf]

  37. Surface-Induced Ordering in GaInP
    S. Froyen and A. Zunger
    Phys. Rev. Lett. 66, 2132 (1991) [pdf]

  38. Ordering in Binary Late Transition Metal Alloys
    Z. W. Lu, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 66, 1753-1756 (1991) [pdf]

  39. Special Quasirandom Structures
    A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard
    Phys. Rev. Lett. 65,353-356 (1990) [pdf]

  40. Stability of Coherently Strained Semiconductor Superlattices
    R. G. Dandrea, J. E. Bernard, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 64, 36-39 (1990) [pdf]

  41. Electronic Structure and Optical Properties of Si-Ge Superlattices
    S. Froyen, D. M. Wood, and A. Zunger
    Phys. Rev. Lett. (Comment) 62, 975 (1989) [pdf]

  42. Bonding Charge Density in GaAs
    J. E. Bernard and A. Zunger
    Phys. Rev. Lett. 62, 2328 (1989) [pdf]

  43. Thermodynamic Stability of (AlAs)n(GaAs)n Superlattices and the Random Al0.5Ga0.5As Alloy
    S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 61, 1505 (1988) [pdf]

  44. Epitaxial Effects on Coherent Phase Diagrams
    D. M. Wood and A. Zunger
    Phys. Rev. Lett. 61, 1501-1504 (1988) [pdf]

  45. Role of d orbitals in Valence Band Offsets in Common-Anion Semiconductors
    S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 59, 144 (1987) [pdf]

  46. Thermodynamic Instability of Ultrathin Semiconductor Superlattices: The (001) (GaAs)1(AlAs) 1 Structure
    D. M. Wood, S.-H. Wei, and A. Zunger
    Phys. Rev. Lett. 58, 1123 (1987) [pdf]

  47. First Principles Calculations of Semiconductors Alloy Phase Diagrams
    A. A. Mbaye, L. G. Ferreira, and A. Zunger
    Phys. Rev. Lett. 58, 49 (1987) [pdf]

  48. An Alloy Stabilized Semiconducting and Magnetic Zincblends Phase of MnTe
    S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 56, 2391 (1986) [pdf]

  49. Stability of Ordered and Epitaxial Semiconductor Alloys
    J. L. Martins and A. Zunger
    Phys. Rev. Lett. 56, 1400 (1986) [pdf]

  50. Electronic Structure and Phase Stability of LiZnAs: A Half Ionic and Half Covalent Tetrahedral Semiconductor
    S.-H. Wei and A. Zunger
    Phys. Rev. Lett. 56, 528 (1986) [pdf]

  51. Structural Stability of Crystalline Compounds
    J. C. Phillips, A. Zunger, A. N. Bloch, and J. R. Chelikowsky
    Phys. Rev. Lett. (Comment) 55, 260 (1985) [pdf]

  52. Exchange-Correlation Induced Negative Effective U
    H. Katayama-Yoshida and A. Zunger
    Phys. Rev. Lett. 55, 1618 (1985) [pdf]

  53. Composition Dependence of Deep Impurity Levels in Alloys
    A. Zunger
    Phys. Rev. Lett. 54, 849 (1985) [pdf]

  54. Localization and Magnetism ofInterstitial Iron Impurity in Silicon
    H. Katayama-Yoshida and A. Zunger
    Phys. Rev. Lett. 53, 1256 (1984) [pdf]

  55. Structural Origin for Optical Bowing in Semiconductor Alloys
    A. Zunger and J. E. Jaffe
    Phys. Rev. Lett. 51, 662 (1983) [pdf]

  56. One-Electron Broken Symmetry Approach to the Core Hole Spectra of Semiconductors
    A. Zunger
    Phys. Rev. Lett. 50, 1215 (1983) [pdf]

  57. Simultaneous Relaxation of Nuclear Geometries and Electronic Charge Densities in Electronic Structure Theories
    P. Bendt and A. Zunger
    Phys. Rev. Lett. 50, 1684 (1983) [pdf]

  58. The Initial Adsorption State for Al on GaAs (110) and Its Role in the Schottky Barrier Formation
    R. R. Daniels, A. D. Katnani, T. X. Zhao, G. Margaritondo, and A. Zunger
    Phys. Rev. Lett. 49, 895 (1982) [pdf]

  59. Phenomenology of the Crystal Structures of Transition Atom Binary Compounds
    A. Zunger
    Phys. Rev. Lett. 47, 1086 (1981) [pdf]

  60. Structural Stability of 495 Binary Compounds
    A. Zunger
    Phys. Rev. Lett. 44, 582 (1980) [pdf]

  61. Reliability of Pseudopotential Charge Densities
    M. Schlüter, A. Zunger, G. Kerker, K. M. Ho, and M. L. Cohen
    Phys. Rev. Lett. 42, 540 (1979) [pdf]

  62. Density-Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure
    A. Zunger and M. L. Cohen
    Phys. Rev. Lett. 41, 53 (1978) [pdf]

  63. Structurally Induced Semimetal-to-Semiconductor Transition in 1T-TiSe2
    A. Zunger and A. J. Freeman
    Phys. Rev. Lett. 40, 1155 (1978) [pdf]

Rapid Communications

  1. Penetration of electronic perturbations of dilute nitrogen impurities deep into the conduction band of GaP1-xNx
    S. V. Dudiy, P. R. C. Kent, and A. Zunger
    Phys. Rev. B (Rapid Communications) 70, 161304(R) (2004) [link]

  2. Structural complexity in binary bcc ground states: The case of bcc Mo-Ta
    V. Blum and A. Zunger
    Phys. Rev. B (Rapid Communications) 69, 020103(R) (2004) [link]

  3. Optical consequences of long-range order in wurtzite AlxGa1-xN alloys
    S. V. Dudiy and A. Zunger
    Phys. Rev. B (Rapid Communications) 68, 041302(R) (2003) [link]

  4. Pseudopotential calculation of the excitonic fine structure of million-atom self-assembled In1-xGaxAs/GaAs quantum dots
    G. Bester, S. Nair, and A. Zunger
    Phys. Rev. B (Rapid Communications) 67, 161306(R) (2003) [link]

  5. Phosphorus and sulphur doping of diamond
    L. G. Wang and A. Zunger
    Phys. Rev. B (Rapid Communications) 66, 161202(R) (2002) [link]

  6. Defect-induced nonpolar-to-polar transition at the surface of chalcopyrite semiconductors
    J. E. Jaffe and A. Zunger
    Phys. Rev. B (Rapid Communications) 64, 241304(R) (2001) [pdf]

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

  8. Optical transitions in charged CdSe quantum dots
    A. Franceschetti and A. Zunger Phys. Rev. B (Rapid Communications) 62, R16287 (2000) [pdf]

  9. L-to-X crossover in the conduction-band minimum of Ge quantum dots
    F. A. Reboredo and Alex Zunger
    Phys. Rev. B (Rapid Communications) 62,R2275 (2000) [pdf]

  10. Localization and anticrossing of electronlevels in GaAs1xNx alloys
    T. Mattila, S.-H. Wei, and A. Zunger
    Phys. Rev. B (Rapid Communications) 60, R11245 (1999) [pdf]

  11. Instability of the high-pressure CsCl structure in most III-V semiconductors
    K. Kim, V. Ozolins and A. Zunger
    Phys. Rev. B (Rapid Communications) 60, R8449 (1999) [pdf]

  12. Band structure and stability of zincblende-basedsemiconductor polytypes
    S. H. Wei, S. B. Zhang and A. Zunger
    Phys. Rev. B (Rapid Communication)
    59, R2478 (1999) [pdf]

  13. Short-range versus long-range electron-hole exchange interactions in semiconductor quantum dots
    A. Franceschetti, L. W. Wang, H. Fu and A. Zunger
    Phys. Rev. B (Rapid Communication) 58, R13367 (1998) [pdf]

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

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

  16. Excitons in InP Quantum Dots
    H. Fu and A. Zunger
    Phys. Rev. B (Rapid Communications) 57, R15064 (1998) [pdf]

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

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

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

  20. Prediction of charge separationin GaAs/AlAs cylindrical nanostructures
    J. Kim, L.W. Wang and A. Zunger
    Phys. Rev. B (Rapid Communications) 56, R15541 (1998) [pdf]

  21. Chemical trends in band offsets in Zn and Mn-based II-VI's: d-level pinning and offset compression
    S.-H. Wei and A. Zunger
    Phys. Rev. B (Rapid Communications) 53, 10457 (1996) [pdf]

  22. Type II-->Type I transitions in GaP/InP superlattices
    A. Franceschetti, S. H. Wei and A. Zunger
    Phys. Rev. B (Rapid Communications) 50, 8094 (1994) [pdf]

  23. Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors
    C. Y. Yeh, S. H. Wei and A. Zunger
    Phys. Rev. B. (Rapid Communications) 50, 2715 (1994) [pdf]

  24. Long vs Short-range order in Ni3V and Pd3V alloys
    C. Wolverton, A. Zunger and Z. W. Lu
    Phys. Rev. B (Rapid Communications) 49, 16058 (1994) [pdf]

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

  26. Predictions and Systematizations of the Zincblende-Wurtzite Structural Energies in Binary Octet Compounds
    C. Y. Yeh, Z. W. Lu, S. Froyen, and A. Zunger
    Phys. Rev. B (Rapid Communications) 45, 12130 (1992) [pdf]

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

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

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

  30. Ground State Structures and the Random State Energy of the Madelung Lattice
    R. Magri, S.-H. Wei, and A. Zunger
    Phys. Rev. B (Rapid Communications) 42, 11388 (1990) [pdf]

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

  32. Stability and Band Offsets of Heterovalent Superlattices: Si/GaP, Ge/GaAs and Si/GaAs
    R. G. Dandrea, S. Froyen, and A. Zunger
    Phys. Rev. B (Rapid Communications) 42, 3213 (1990) [pdf]

  33. Negative Spin-Orbit Bowing in Semiconductors Alloys
    S.-H. Wei and A. Zunger
    Phys. Rev. B (Rapid Communications) 39, 6279 (1989) [pdf]

  34. Composition Pinning in Semiconductor Alloys
    D. M. Wood and A. Zunger
    Phys. Rev. B (Rapid Communications) 38, 12756 (1988) [pdf]

  35. Epitaxy-Induced Structural Phase Transformations
    S. Froyen, S.-H. Wei, and A. Zunger
    Phys. Rev. B (Rapid Communications) 38, 10124 (1988) [pdf]

  36. Ordering of Isovalent Intersemiconductor Alloys
    J.E. Bernard, L.G. Ferreira, S.-H. Wei, and A. Zunger
    Phys. Rev. B (Rapid Communications) 38, 6338 (1988) [pdf]

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

  38. Elastic and Chemical Interactions in Binary Alloy Phase Diagrams
    L.G. Ferreira, A. Mbaye, and A. Zunger
    Phys. Rev. B (Rapid Communications) 35, 6475 (1987) [pdf]

  39. New Optical Transitions in Strained SinGen Superlattices
    S. Froyen, D.M. Wood, and A. Zunger
    Phys. Rev. B (Rapid Communications) 36, 4547 (1987) [pdf]

  40. Optical Bowing in Zinc Chalcogenide Semiconductor Alloys
    J. E. Bernard and A. Zunger
    Phys. Rev. B (Rapid Communications) 34, 5992 (1986) [pdf]

  41. Metastable Impurities in Semiconductors: Si:Mg and Si:Be
    S. Froyen and A. Zunger
    Phys. Rev. B (Rapid Communications) 34, 7451 (1986) [pdf]

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

  43. Ordering and Decomposition in Semiconductor Alloys
    J. L. Martins and A. Zunger
    J. Mat. Res. Rapid Communications 1, 523(1986)

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

  45. Electronic Structure of LiZnN and the Interstitial Insertion Rule
    A. E. Carlson, D. M. Wood, and A. Zunger
    Phys. Rev. B (Rapid Communications) 32, 1386 (1985) [pdf]

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

  47. Electronic Structure of Filled Tetrahedral Compounds
    D. M. Wood, A. Zunger, and R. de Groot
    Phys. Rev. B (Rapid Communications) 31, 2570 (1985) [pdf]

  48. Atomic Structure and Ordering in Semiconductor Alloys
    G. P. Srivastava, J. L. Martins, and A. Zunger
    Phys. Rev. B (Rapid Communications) 31, 2561 (1985) [pdf]
    [Erratum: Phys. Rev. B 38, 12694 (1988) [pdf]]

  49. Bond Lengths Around Isovalent Impurities and in Semiconductor Alloys
    J. L. Martins and A. Zunger
    Phys. Rev. B (Rapid Communications) 30, 6217 (1984) [pdf]

  50. Breathing Mode Relaxation Around Tetrahedral Interstitial 3d Impurities in Silicon
    U. Lindefelt and A. Zunger
    Phys. Rev. B. (Rapid Communications) 30, 1102 (1984) [pdf]

  51. Separation of Many and One Electron Effects in the Spectra of 3d Impurities in Semiconductors
    A. Fazzio, M. Caldas, and A. Zunger
    Phys. Rev. B. (Rapid Communications) 29, 5999 (1984) [pdf]

  52. Applicability of the Local Density Theory to Interstitial Transition Metal Impurities in Silicon
    A. Zunger
    Phys. Rev. B (Rapid Communications) 28, 3628 (1983) [pdf]

  53. Anion Displacement and the Band Gap Anomaly in Ternary ABC2 Chalcopyrite Semiconductors
    J. E. Jaffe and A. Zunger
    Phys. Rev. B (Rapid Communications) 27, 5176 (1983) [pdf]

  54. A Reversal in the Order of Impurity Binding Energies with Atomic Energies
    V. Singh, A. Zunger, and U Lindefelt
    Phys. Rev. B (Rapid Communications) 27, 1420 (1983) [pdf]

  55. Theory of Substitutional and Interstitial 3d Impurities in Silicon
    A. Zunger and U. Lindefelt
    Phys. Rev. B (Rapid Communications) 26, 5989 (1982) [    pdf]