Research fields and subjects

A. Development of Theoretical and Computational First Principles Methods

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,"" Phys. Rev. B. 15, 4716-4737 (1977).(PDF)

3. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 15, 5049-5065 (1977).(PDF)

4. A. Zunger and A. J. Freeman,"" 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,"" J. Phys. C 12, 4409-4421 (1979).(PDF)

7. A. Zunger, J. Perdew, and G. Oliver,"" Solid State Commun. 34, 933 936 (1980).(PDF)

8. J. P. Perdew and A. Zunger,"" Phys. Rev. B. 23, 5048 5079 (1981).(PDF)

9. P. Bendt and A. Zunger,"" Phys. Rev. B. 26, 3114 3137 (1982).(PDF)

10. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"" Phys. Rev. B 81, 115311 (2010).(PDF)

11. S. Lany, A. Zunger,"" Phys. Rev. B 81, 205209 (2010).(PDF)

12. L. Yu, A. Zunger,"", Physical Review Letters 108, 068701 (2012).(PDF)

13. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"" Phy. Rev. B. 86, 235303 (2012).(PDF)

A2. Methods: First principles pseudopotentials, Total-Energy, H-F Forces, Electron density in solids

1. P. Bendt and A. Zunger,"" Physical Review Letters 50, 1684-1688 (1983).(PDF)

2. S. Topiol, A. Zunger and M. Ratner,"" Chem. Phys. Lett. 49, 367-373 (1977).(PDF)

3. A. Zunger and M. A. Ratner,"" Chem. Phys. 30, 423-443 (1978).(PDF)

4. A. Zunger and M. L. Cohen,"" Physical Review Letters 41, 53-56 (1978).(PDF)

5. A. Zunger and M. L. Cohen,"" Phys. Rev. B. 18, 5449-5472 (1978).(PDF)

6. A. Zunger, S. Topiol, and M. Ratner,"" Chem. Phys. 39, 75-90 (1979).(PDF)

7. A. Zunger and M. L. Cohen,"" Phys. Rev. B. 20, 4082-4108 (1979).(PDF)

8. J. Ihm, A. Zunger, and M. L. Cohen,"" J. Phys. C 12, 4409-4421 (1979).(PDF)

9. A. Zunger and M. L. Cohen,"" Phys. Rev. B. 19, 568-582 (1979).(PDF)

10. A. Zunger, G. P. Kerker, and M. L. Cohen,"" Phys. Rev. B. 20, 581-593 (1979).(PDF)

11. G. P. Kerker, A. Zunger, M. L. Cohen, and M. Schluter,"" Solid State Commun. 32, 309-312 (1979).(PDF)

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

13. A. Zunger,"" J. Vac. Sci. Tech. 16, 1337 1348 (1979).(PDF)

14. A. Zunger,"" Phy. Rev. B. 21, 4785-4790 (1980).(PDF)

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

16. A. Zunger,"" 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,"" J. Phys. A 18, 1343 1359 (1985).(PDF)

19. J. E. Bernard and A. Zunger,"" 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,"" Phys. Rev. B. 47, 9385-9410 (1993).(PDF)

22. Z.W. Lu, A. Zunger, and A.G. Fox,"" Acta Metall. Mater 42, 3929-3943 (1994).(PDF)

23. Z. W. Lu, A. Zunger and M. Deutsch,"" 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,"" Phys. Rev. B. 55, 1642-1653 (1997).(PDF)

A3. Methods: Statistical Mechanics of alloys & the Cluster Expansion

1. L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger,"" 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,"" Phys. Rev. B. 46, 12587-12605 (1992).(PDF)

4. D.B. Laks, S.-H. Wei, and A. Zunger,"" Physical Review Letters 69, 3766 (1992).(PDF)

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

6. L. G. Ferreira, A. A. Mbaye, and A. Zunger,"" Phys. Rev. B. 37, 10547-10570 (1988).(PDF)

7. A. Zunger, S. H. Wei, A. A. Mbaye, and L. G. Ferreira,"" Acta. Metall. 36, 2239-2248 (1988).(PDF)

8. L. G. Ferreira, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 40, 3197-3231 (1989).(PDF)

9. S. H. Wei, L. G. Ferreira, and A. Zunger,"" Phys. Rev. B. 41, 8240-8269 (1990).(PDF)

10. S. H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger,"" Phys. Rev. B. 42, 9622-9649 (1990).(PDF)

11. R. Magri, J. E. Bernard, and A. Zunger,"" Phys. Rev. B. 43, 1593-1597 (1991).(PDF)

12. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"" Phys. Rev. B. 44, 512-544 (1991).(PDF)

13. K. C. Hass, L. C. Davis, and A. Zunger,"" Phys. Rev. B. Rapid Communications 42, 3757-3760 (1990).(PDF)

14. R. Magri and A. Zunger,"" Phys. Rev. B. 44, 8672-8684 (1991).(PDF)

15. C. Wolverton, and A. Zunger,"" Phys. Rev. B. 50, 10548-10560 (1994).(PDF)

16. C. Wolverton and A. Zunger,"" Physical Review Letters 75, 3162 (1995).(PDF)

17. S. B. Zhang and A. Zunger,"" Phys. Rev. B. 53, 1343-1356 (1996).(PDF)

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

19. C. Wolverton and A. Zunger,"" Comput. Mater. Sci. 8, 107-121 (1997).(PDF)

20. C. Wolverton and A. Zunger,"" Solid State Commun. 101, 519 (1997).(PDF)

21. L.G. Ferreira, C. Wolverton and A. Zunger,"" J. Chem. Phys. 108, 2912 (1998).(PDF)

22. L.G. Ferreira, V. Ozolins and A. Zunger,"" Phys. Rev. B. 60, 1687-1696 (1999).(PDF)

23. A. Zunger, L.G. Wang, G. Hart and M. Sanati,"" Modeling and Simulations in Material Science and Engineering 10, 685-706 (2002).(PDF)

24. V. Blum and A. Zunger,"" Phys. Review B 70, 155108 (2004).(PDF)

25. G. Hart, V. Blum, M. Walorski and A. Zunger,"" Nature Materials 4, 391 (2005).(PDF)

26. V. Blum, G. Hart, M.J. Walorski and A. Zunger,"" Physical Review B 72, 165,113 (2005).(PDF)

27. J. Z. Liu, G. Trimarchi, and A. Zunger,"" Physical Review Letters 99, 145,501 (2007).(PDF)

28. J.Z. Liu, A. Zunger,"" Journal of Physics: Condensed Matter 21, 29540 (2009).(PDF)

29. V. Popescu, and A. Zunger,"" Physical Review Letters 104, 236403 (2010).(PDF)

30. M.d’Avezac, R. Botts, M. J. Mohlenkamp, and A. Zunger,"" SIAM J. Sci. Comput., 33(6), 3381-3401 (2011).(PDF)

31. V. Popescu, A. Zunger,"" Phy. Rev. B. 85, 085201 (2012).(PDF)

32. J. Deng, A. Zunger, J. Z. Liu,"" Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

A4. Methods: Impurities, defects and doping in Solids

1. A. Zunger,"" J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

2. A. Zunger and A. J. Freeman,"" Physics Letters 60A, 456 (1977).(PDF)

3. U. Lindefelt and A. Zunger,"" Phys. Rev. B. 24, 5913 5931 (1981).(PDF)

4. U. Lindefelt and A. Zunger,"" Phys. Rev. B. 26, 846 895 (1982).(PDF)

5. A. Zunger and U. Lindefelt,"" Phys. Rev. B. Rapid Communications 26, 5989 5992 (1982).(PDF)

6. A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 28, 3628 3631 (1983).(PDF)

7. L.G. Wang and A. Zunger,"" Phys. Rev. Lett. 90, 256401 (2003).(PDF)

8. S. Lany, A. Zunger,"" Phys. Rev. B 78, 235104, (2008).(PDF)

9. S. Lany and A. Zunger,"" Modeling & Simulation Mat. Sci. Eng. 17, 084002 (2009).(PDF)

10. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"" Phys. Rev. B 81, 115311 (2010).(PDF)

A5. Methods: Atomistic theory of Quantum Nanostructures:

1. L.W. Wang, and A. Zunger,"" J. Chem. Phys. (Letter section) 100, 2394-2397 (1994).(PDF)

2. Wang, and A. Zunger,"" J. Phys. Chem. 98, 2158-2165 (1994).(PDF)

3. L.W. Wang, and A. Zunger,"" Computational Mater. Sci. 2, 326-340 (1994).(PDF)

4. L.W. Wang and A. Zunger,"" Phys. Rev. B. 59, 15806-15818 (1999).(PDF)

5. K. Mader and A. Zunger,"" Phys. Rev. B. 50 17393-17405 (1994).(PDF)

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

7. A. Franceschetti and A. Zunger,"" J. Chem. Phys. 104, 5572-5578 (1996).(PDF)

8. L. W. Wang and A. Zunger,"" 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,"" Phys. Rev. B. 55, 1642-1653 (1997).(PDF)

11. A. Franceschetti and A. Zunger,"" Physical Review Letters 78, 915-918 (1997).(PDF)

12. L.W. Wang, A. Franceschetti and A. Zunger,"" Physical Review Letters 78, 2819-2822 (1997).(PDF)

13. C. Pryor, J. Kim, L.W. Wang, A. Williamson and A. Zunger,"" 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,"" J. Phys. Chem (Letter Section) 104, 3398 (2000).(PDF)

16. A. Canning, L.W. Wang, A. Williamson and A. Zunger,"" J. Comput. Phys. 160, 29 (2000).(PDF)

17. A. Zunger,"" Phys. Stat. Sol. 224, 727-734 (2001).(PDF)

18. G. Bester, S. Nair and A. Zunger,"" 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,"" J. of Physics, 46 (2006) 292-298.(PDF)

20. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"" Phy. Rev. B. 86, 235303 (2012).(PDF)

21. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"" Annalen Der Physik 525, 31-42 (2013).(PDF)

A6. Methods: Inverse design and configuration search

1. A. Franceschetti and A. Zunger,"" Nature 402, 60 (1999).(PDF)

2. S.V. Dudiy and A. Zunger,"" Physical Review Letters 97, 046401 (2006).(PDF)

3. G. Trimarchi, P. Graf, and A. Zunger,"" Physical Review B 74, 014204 (2006).(PDF)

4. M. d’Avezac and A. Zunger,"" J. Phys. Cond. Matt. (fast-track) 19, 402201 (2007).(PDF)

5. G. Trimarchi and A. Zunger,"" Phys. Rev. B 75, 104,113 (2007).(PDF)

6. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

7. P. Piquini, P. A. Graf, and A. Zunger,"" Physical Review Letters 100, 186403 (2008).(PDF)

8. M. d’Avezac and A. Zunger,"" Phys. Rev. B 78, 064102 (2008).(PDF)

9. G. Trimarchi and A. Zunger,"" J. Phys. Cond. Matt. 20, 295212 (2008).(PDF)

10. V. Mlinar, A. Zunger,"" Phys. Rev. B 80, 035328 (2009).(PDF)

11. X.W. Zhang, G. Trimarchi, A. Zunger,"", Phys. Rev. B 79, 092102 (2009).(PDF)

12. G. Trimarchi, A.J. Freeman, A. Zunger,"" Phys. Rev. B 80,092101 (2009).(PDF)

13. X. Zhang, A. Zunger, and G. Trimarchi,"" J. Chem. Physics 133, 194504 (2010).(PDF)

14. G. Trimarchi, A. Zunger,"", Phys. Rev. B 82, 219903 (2010).(PDF)

15. M.d’Avezac, R. Botts, M. J. Mohlenkamp, and A. Zunger,"" SIAM J. Sci. Comput., 33(6), 3381-3401 (2011).(PDF)

16. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"" Physical Review Letters 108, 027401 (2012).(PDF)

17. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"" Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

18. X. Zhang, V. Stevanovic, M. d’Avezac, S. Lany, A. Zunger,"" Phy. Rev. B. 86, 014109 (2012).(PDF)

19. L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger,"" Nature Communications 4, 2396 (2013).(PDF)

20. A. S. Mikhaylushkin, X. Zhang, A. Zunger,"" 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,"" J. Am. Chem. Soc. 135, 10048-10054 (2013).(PDF)

B. Inverse Design of Materials with Target Properties

Subject Description

B1. Prediction of previously unknown intermetallic compounds from first principles thermodynamics and design

1. Z. W. Lu, S. H. Wei, A. Zunger, and L. G. Ferreira,"" Solid State Commun. 78, 583-588 (1991).(PDF)

2. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"" Phys. Rev. B. 44, 512-544 (1991).(PDF)

3. A. Zunger,"" Japan J. Appl. Phys. Suppl. 32-3, 14-21 (1993).(PDF)

4. Z. W. Lu, B. M. Klein and A. Zunger,"" J. Phase. Equilibria 16, 36 (1995).(PDF)

5. Z. W. Lu, B. M. Klein and A. Zunger,"" Physical Review Letters 75, 1320-1323 (1995).(PDF)

6. V. Ozolins, C. Wolverton and A. Zunger,"" Phys. Rev. B. 57, 6427 (1998).(PDF)

7. S. Muller and A. Zunger,"" Physical Review Letters 87, Article No. 165,502 (Oct. 2001).(PDF)

8. V. Blum and A. Zunger,"" Phys. Review B 70, 155108 (2004).(PDF)

9. M. Sanati, L.G. Wang and A. Zunger,"" Phys. Rev. Lett. 90, 045502 (2003).(PDF)

10. V. Blum and A. Zunger,"" Physical Review B, Rapid Communications 69, 020103 (2004).(PDF)

11. V. Blum and A. Zunger,"" Physical Review B Rapid Communications 72, 020104 (2005).(PDF)

12. S.V. Barabash, V. Blum, S. Muller and A. Zunger,"" Physical Review B 74, 035108 (2006).(PDF)

13. S. Barthlein, G.L.W. Hart, A. Zunger, and S. Muller,"" J. Phys. Cond. Matt. (fast-track) 19, 032,201 (2007).(PDF)

14. G. Trimarchi and A. Zunger,"" J. Phys. Cond. Matt. 20, 295212 (2008).(PDF)

15. X. Zhang, A. Zunger,"" Physical Review Letters 104, 245501 (2010).(PDF)

16. X. Zhang, V. Stevanovic, M. d’Avezac, S. Lany, A. Zunger,"" 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,"", Nature Chemistry 7, 308-316 (2015).(PDF)

18. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger"" Nature Communication (In Press)(PDF)

B2: Diagrammatic Sorting crystal structures by Orbital Radii

1. A. Zunger,"" Physical Review Letters 44, 582 586 (1980).(PDF)

2. A. Zunger,"" 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,"" J. Chem. Phys. 74, 4209-4211 (1981).(PDF)

5. A. Zunger,"" Physical Review Letters 47, 1086 (1981).(PDF)

6. V. Singh and A. Zunger,"" Phys. Rev. B. 25, 907 922 (1982).(PDF)

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

8. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"" Phys. Rev. B. Rapid Communications 45, 12130-12133 (1992).(PDF)

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

10. X. Zhang, A. Zunger,"" Advanced Functional Materials 20, 1944-1952 (2010).(PDF)

B3. Design of compounds with target properties:

1. A. Franceschetti and A. Zunger,"" Nature 402, 60 (1999).(PDF)

2. A. Zunger,"", Current Opinion in Solid State & Materials Science 3, 32 (1998).(PDF)

3. A. Zunger,"" Annalen der Physik 10, 89-94 (2001).(PDF)

4. S.V. Dudiy and A. Zunger,"" Physical Review Letters 97, 046401 (2006).(PDF)

5. A. Franceschetti, S. Dudiy, S. Barabash, A. Zunger and M. vanSchiffgaarde,"" Physical Review Letters 97, 047202 (2006).(PDF)

6. M. d’Avezac and A. Zunger,"" J. Phys. Cond. Matt. (fast-track) 19, 402201 (2007).(PDF)

7. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

8. P. Piquini, P. A. Graf, and A. Zunger,"" Physical Review Letters 100, 186403 (2008).(PDF)

9. P. Piquini and A. Zunger,"" Phys. Rev. B, Rapid Communication 78, 161302, (2008).(PDF)

10. X. Zhang, A. Zunger, and G. Trimarchi,"" 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,"" 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,"" 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,"" Phy. Rev. B. 84, 205207 (2011).(PDF)

14. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"" Physical Review Letters 108, 027401 (2012).(PDF)

15. L. Zhang, M. d’Avezac, J.W. Luo, A. Zunger,"" Nanoletters 12, 984-991 (2012).(PDF)

16. L. Yu, A. Zunger,"", Physical Review Letters 108, 068701 (2012).(PDF)

17. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"" Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

18. L. Yu, R. S. Kokenyesi, D. A. Keszler, A. Zunger,"" Advanced Energy Materials 3, 43-48 (2013).(PDF)

19. L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger,"" 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,"" 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"" Nature Communication (In Press)(PDF)

22. Qihang Liu, Xiuwen Zhang, Hosub Jin, Kanber Lam2 Jino Im, Arthur J.Freeman and Alex Zunger"" Phys. Rev B 91, 235204 (2015).(PDF)

C. Low-Dimensional Quantum Nanostructures: Dots, Wires, Films

Subject Description

C1. Correlation effects in nanostructures, dot-molecules and entanglement and multi- excitons

1. A. Franceschetti and A. Zunger,"" Physical Review B. 63, Article Number 153,304 (2001).(PDF)

2. A.J. Williamson, A. Franceschetti and A. Zunger,"" Europhysics Letters 53, 59 (2001).(PDF)

3. J. Shumway, A. Franceschetti and A. Zunger,"" 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,"" Nanoletters 1, 551-556 (2001).(PDF)

5. A. Zunger and G. Bester,"" Physica E 21, 204-210 (2004).(PDF)

6. G. Bester, J. Shumway and Alex Zunger,"" Physical Review Letters 93, 047401 (2004).(PDF)

7. G. Bester, J. Shumway and A. Zunger,"" Physical Review B 71, 075325 (2005).(PDF)

8. G. Bester and A. Zunger,"" Physical Review B 72, 165,334 (2005).(PDF)

9. L. He, G. Bester and A. Zunger,"" Physical Review B, Rapid Communications 72, 081,311 (2005).(PDF)

10. L. He, G. Bester and A. Zunger,"" Physical Review B 72, 195,307 (2005).(PDF)

11. A. Franceschetti, L.W. Wang, G. Bester and A. Zunger,"" Nanoletters 6, 1069 (2006).(PDF)

12. L. He and A. Zunger,"" Phys. Rev. B 75, 075,330 (2007).(PDF)

13. L. He, G. Bester, Z. Xu, and A. Zunger,"" 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,"" 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,"" 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,"" Phys. Rev. B 76, 075,338 (2007).(PDF)

17. V. Mlinar, A. Franceschetti, A. Zunger,"" Phys. Rev. B, Rapid Communications 79, 121307 (2009).(PDF)

18. V. Mlinar, A. Zunger,"" 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)

C2. 0D Colloidal Quantum dots—Si and Ge

1. L.W. Wang and A. Zunger,"" 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,"" Appl. Surface Science, 102, 350-359 (1996).(PDF)

4. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"" Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

5. F. Reboredo, A. Franceschetti and A. Zunger,"" App. Phys. Lett. 75, 2972 (1999).(PDF)

6. A. Franceschetti, L.W. Wang and A. Zunger,"" Physical Review Letters 83, 1269 (1999).(PDF)

7. F.A. Reboredo, A. Franceschetti and A. Zunger,"" Phys. Rev. B. 61, 13,073 (2000).(PDF)

8. A. Franceschetti, A. Williamson and A. Zunger,"" J. Phys. Chem (Letter Section) 104, 3398 (2000).(PDF)

9. A. Franceschetti and A. Zunger,"" Europhysics Letters 50, 243 (2000).(PDF)

10. F.A. Reboredo and A. Zunger,"" Physical Review B. Rapid Communication 62, R2275 (2000).(PDF)

11. F.A. Reboredo and A. Zunger,"" Physical Review B. 63, Article No.235,314 (2001).(PDF)

12. J-.W. Luo, A. Franceschetti, A. Zunger,"" Nanoletters 9, 2648-2653 (2009).(PDF)

13. J.-W. Luo, G. Bester, A. Zunger,"" New J. Phys. 11, 123024 (2009).(PDF)

14. J.W. Luo and A. Zunger,"" Energy & Environment Science 4, 2546-2557 (2011).(PDF)

C3. 0D Colloidal Quantum dots III-V (InP, InAs) and II-VI (CdSe, PbSe)

1. L. W. Wang and A. Zunger,"" Phys. Rev. B. 53, 9579-9582 (1996).(PDF)

2. H. Fu and A. Zunger,"" 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,"" J. Phys. Chem. B 101, 4904-4912 (1997).(PDF)

4. H. Fu and A. Zunger,"" Physical Review Letters 80, 5397 (1998).(PDF)

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

6. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"" Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

7. L.W. Wang and A. Zunger,"" J. Phys. Chem. (Letter section) 102 6449 (1998).(PDF)

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

9. A. J. Williamson and A. Zunger,"" Phys. Rev. B. 59, 15819-15824 (1999).(PDF)

10. A.J. Williamson, A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"" J. Elect. Mater. 28, 414-425 (1999).(PDF)

11. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"" Phys. Rev. B. 60, 1819 (1999).(PDF)

12. A.J. Williamson and A. Zunger,"" Phys. Rev. B. 61, 1978-1991 (2000).(PDF)

13. A. Franceschetti and A. Zunger,"" Phys. Rev. B. 62, 2614 (2000).(PDF)

14. A. Franceschetti and A. Zunger,"" Appl. Phys. Lett., 76, 1731 (2000).(PDF)

15. A. Franceschetti and A. Zunger,"" Europhysics Letters 50, 243 (2000).(PDF)

16. A. Franceschetti and A. Zunger,"" Physical Review B. Rapid Communications 62, R16287 (2000).(PDF)

17. A. Franceschetti and A. Zunger,"" 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,"" Nanoletters 1, 551-556 (2001).(PDF)

19. M. Califano, G. Bester and A. Zunger,"" Nanoletters 3, 1197-1202 (2003).(PDF)

20. L.W. Wang, M. Califano, A. Zunger and A. Franceschetti,"" Physical Review Letters 91, 056404 (2003).(PDF)

21. M. Califano, A. Franceschetti and A. Zunger,"" Nanoletters 4, 525-531 (2004).(PDF)

22. M. Califano, A. Franceschetti and A. Zunger,"" Appl. Phys. Letters 84, 2409 (2004).(PDF)

23. M. Califano, A. Franceschetti and A. Zunger,"" Nanoletters 5, 2360 (2005).(PDF)

24. J. An, A. Franceschetti, S. Dudiy and A. Zunger,"" Nanoletters 6, 2728 (2006).(PDF)

25. A. Franceschetti, J. An and A. Zunger,"" Nanoletters 6, 2191 (2006).(PDF)

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

27. J. M. An, A. Franceschetti, and A. Zunger,"" Phys. Rev. B 76, 045,401 (2007).(PDF)

28. J. M. An, A. Franceschetti, and A. Zunger,"" Phys. Rev. B Rapid Communication 76, 161310 (2007).(PDF)

29. J. M. An, A. Franceschetti, and A. Zunger,"" Nanoletters 7, 2129-2135 (2007).(PDF)

30. M. Califano, A. Franceschetti and A. Zunger,"" Phys. Rev. B 75, 115,401 (2007).(PDF)

31. J. M. An, A. Franceschetti, and A. Zunger,"" J. Chem. Phys. 128, 164720 (2008).(PDF)

32. C. Curutchet, A. Franceschetti, A. Zunger; and G. D. Scholes,"" J. Phys. Chem. C 11, 13336-13342 (2008).(PDF)

33. J.-W. Luo, A. Franceschetti, and A. Zunger,"" Phys. Rev. B 78, 035306 (2008).(PDF)

34. J.-W. Luo, A. Franceschetti, and A. Zunger,"" Nanoletters 8, 3174-3181, (2008).(PDF)

35. A. Franceschetti, J.W. Luo, J.M. An, and A. Zunger."" Phys. Rev. B and Rapid Communications 79, 241,311 (2009).(PDF)

36. J.-W. Luo, A. Franceschetti, A. Zunger,"" Phys. Rev. B, Rapid Communications 79, 201301 (2009).(PDF)

37. J-.W. Luo, A. Franceschetti, A. Zunger,"" Nanoletters 9, 2648-2653 (2009).(PDF)

38. J.-W. Luo, G. Bester, A. Zunger,"" New J. Phys. 11, 123024 (2009).(PDF)

C4. 0D self assembled Quantum dots

1. A.J. Williamson A. Zunger, and A. Canning,"" Phys. Rev. B. Rapid Communications 57, R4253 (1998).(PDF)

2. J. Kim, L.W. Wang and A. Zunger,"" Phys. Rev. B. Rapid Communications 57, R9408 (1998).(PDF)

3. A. J. Williamson and A. Zunger,"" Phys. Rev. B. 58, 6724-6727 (1998).(PDF)

4. L.W. Wang, J. Kim and A. Zunger,"" Phys. Rev. B. 59, 5678-5687 (1999).(PDF)

5. A. J. Williamson and A. Zunger,"" Phys. Rev. B. 59, 15819-15824 (1999).(PDF)

6. A.J. Williamson, L.W. Wang and A. Zunger,"" Phys. Review B. 62, 12,963 (2000).(PDF)

7. A.J. Williamson, A. Franceschetti and A. Zunger,"" 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,"" 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,"" Physical Review B. 64, Article No. 165,301 (2001).(PDF)

10. G. Bester, S. Nair and A. Zunger,"" Phys. Rev. B, Rapid Communications 67, 161306 (2003).(PDF)

11. G. Bester and A. Zunger,"" Physical Review B 68, 073309 (2003).(PDF)

12. A. Zunger and G. Bester,"" Physica E 21, 204-210 (2004).(PDF)

13. L. He, G. Bester and A. Zunger,"" Physical Review B 70, 235316 (2004).(PDF)

14. G. Bester and A. Zunger,"" Physical Review B 71, 045318 (2005).(PDF)

15. L. He, G. Bester and A. Zunger,"" Physical Review Letters 94, 016801-01 (2005).(PDF)

16. L. He, G. Bester and A. Zunger,"" Physical Review Letters 95, 246,804 (2005).(PDF)

17. L. He and A. Zunger,"" Physical Review B 73, 115,324 (2006).(PDF)

18. G.A. Narvaez, G. Bester and A. Zunger,"" Phys. Rev. B Rapid Communications 72, 041307 (2005).(PDF)

19. G.A. Narvaez, G. Bester and A. Zunger,"" Physical Review B 72, 245,318 (2005).(PDF)

20. G.A. Narvaez, G. Bester and A. Zunger,"" Journal of Applied Physics 98, 043,708 (2005).(PDF)

21. G. Narvaez and A. Zunger,"" Physical Review B 74, 045316 (2006)(PDF)

22. G. Bester, A. Zunger, X. Wu and D. Vanderbilt,"" Physical Review Letters 96, 187602 (2006).(PDF)

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

24. G. A. Narvaez, L.X. He, G. Bester, and A. Zunger,"" Physica E-Low-Dimensional Systems & Nanostructures 32, 93-96 (2006).(PDF)

25. G.A. Narvaez, G. Bester, A. Franceschetti, and A. Zunger,"" Phys. Rev. B 74, 205422 (2006)(PDF)

26. G.A. Narvaez and A. Zunger,"" 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,"" Phys. Rev. B 76, 075,338 (2007).(PDF)

28. L. He, M. Gong, C.-F. Li, G.-C. Guo, and A. Zunger,"" Physical Review Letters 101, 157405 (2008).(PDF)

29. V. Popescu, G. Bester, M.C. Hanna, and A. Zunger."" Phys. Rev. B 78, 205321, (2008).(PDF)

30. J.W. Luo, G. Bester, and A. Zunger,"" Phys. Rev. B 79, 125329 (2009).(PDF)

31. V. Popescu, G. Bester, A. Zunger,"" Phys. Rev. B 80, 045327 (2009).(PDF)

32. V. Popescu, G. Bester, A. Zunger,"" Applied Physics Letters 95, 023108 (2009).(PDF)

33. V. Mlinar, A. Zunger,"" Phys. Rev. B 79, 115416 (2009).(PDF)

34. V. Mlinar, A. Zunger,"" 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,"" Phys. Rev. B 80, 165425 (2009).(PDF)

37. S. L. Sewall, A. Franceschetti, R.R. Cooney, and A. Zunger,"" Phys. Rev. B Rapid Communications 80, 081310 (2009).(PDF)

38. V. Popescu, A. Zunger,"" Phy. Rev. B. 84, 125315 (2011).(PDF)

39. V. Popescu, A. Zunger,"" Phy. Rev. B. 84, 119908 (2011).(PDF)

40. J. W. Luo, A. Zunger,"" Phy. Rev. B. 84, 235317 (2011).(PDF)

41. J.W. Luo, R. Singh, A. Zunger, G. Bester,"" Phy. Rev. B. 86, 161302 (2012).(PDF)

42. V. Popescu, A. Zunger,"" Journal of Applied Physics 112, 114320 (2012).(PDF)

43. B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, S. Mukamel,"" 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,"" 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"" Nature Materials 12, 439 (2013) .(PDF)

C5. 1D Wires and 1D solids

1. A. Zunger,"" J. Chem. Phys. 63, 4854-4860 (1975).(PDF)

2. A. Zunger,"" J. Chem. Phys. 63, 1713-1731 (1975).(PDF)

3. C.Y. Yeh, S.B. Zhang, and A. Zunger,"" Appl. Phys. Lett. 63, 3455 (1993).(PDF)

4. C.Y. Yeh, S.B. Zhang, and A. Zunger,"" Phys. Rev. B. 50, 14405-14415 (1994).(PDF)

5. C.Y. Yeh, S.B. Zhang, and A. Zunger,"" Appl. Phys. Lett. 64 , 3545 (1994).(PDF)

6. A. Franceschetti and A. Zunger,"" Phys. Rev. B. 52, 14,664 (1995).(PDF)

7. J. Kim, L.W. Wang and A. Zunger,"" Phys. Rev. B. Rapid Communications 56, R15541 (1997).(PDF)

8. M. Califano and A. Zunger,"" Phys. Rev. B 70, 165317 (2004).(PDF)

9. L. Zhang, J.W. Luo, A. Zunger, N. Akopian, V. Zwiller, and J.C. Harmand,"" Nanoletters 10, 4055-4060 (2010).(PDF)

10. L. Zhang, J.W. Luo, A. Franceschetti, A. Zunger,"" Phy. Rev. B. 84, 075404 (2011).(PDF)

11. J.W. Luo, L. Zhang, A. Zunger,"" 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"" Nature Materials 12, 439 (2013) .(PDF)

13. J. Wang, J.W. Luo, L. Zhang, A. Zunger,"" Nanoletters 15, 88-95 (2015).(PDF)

C6. 2D films

1. S.B. Zhang, and A. Zunger,"" Appl. Phys. Lett. 63, 1399-1401 (1993).(PDF)

2. S.B. Zhang, C.Y. Yeh and A. Zunger,"" 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,"" Appl. Phys. Lett. 65, 165-167 (1994).(PDF)

5. A. Franceschetti and A. Zunger,"" Appl. Phys. Lett. 68, 3455¬-3458 (1996).(PDF)

6. J.W. Luo and A. Zunger,"" Physical Review Letters 106, 069902 (2011).(PDF)

7. L. Zhang, A. Zunger,"" Nanoletters 15, 949-957(2015).(PDF)

8. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"" Nanoletters 15, 1222-1228 (2015).(PDF)

C7. The k-dot-P method and its limitations:

1. A. Franceschetti, S. H. Wei and A. Zunger,"" 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,"" Phys. Rev. B. 53, 7949-7963 (1996).(PDF)

4. D. M. Wood, A. Zunger, and D. Gershoni,"" Europhysics Letters 33, 383-389 (1996).(PDF)

5. L. W. Wang and A. Zunger,"" Phys. Rev. B. 54, 11417-11435 (1996).(PDF)

6. H. Fu, L.W. Wang and A. Zunger,"" 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,"" App. Phys. Lett. 76, 339-341 (2000).(PDF)

9. A. Zunger,"" Phys. Stat. Solidi 190(a), 467-475 (2002).(PDF)

D. Physics of Photovoltaic and Renewable Energy (including Chalcopyrite and Pnictides)

Subject Description

[video:https://youtu.be/GmZbXWfCVHE]

1. A. Zunger,"" Thin Solid Films 515, 6160-6162 (2007).(PDF)

2. J. E. Jaffe and A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 27, 5176-5179 (1983).(PDF)

3. J. Jaffe and A. Zunger,"" Phys. Rev. B. 28, 5822 5847 (1983).(PDF)

4. J. E. Jaffe and A. Zunger,"" Phys. Rev. B. 29, 1882 1906 (1984).(PDF)

5. J. E. Jaffe and A. Zunger,"" 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,"" Phys. Rev. B. Rapid Communications 32, 2689 2692 (1985).(PDF)

8. A. Zunger,"" Applied Physics Letters 50, 164-166 (1987).(PDF)

9. J. E. Bernard and A. Zunger,"" Phys. Rev. B. 37, 6835-6856 (1988).(PDF)

10. S. H. Wei, L. G. Ferreira, and A. Zunger,"" Phys. Rev. B. Rapid Communications 45 2533-2536 (1992).(PDF)

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

12. R. Osorio, Z.W. Lu, S.-H. Wei, and A. Zunger,"" Phys. Rev. B. Rapid Communications 47, 9985-9988 (1993).(PDF)

13. A. Nelson, C.R. Schwerdtfeger, S.H. Wei, and A. Zunger,"" 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,"" 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,"" 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,"" 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.(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,"" Phys. Rev. B. Rapid Communications 58, R1710 (1998).(PDF)

21. S.-H. Wei, S.B. Zhang and A. Zunger,"" J. Appl. Phys. 85, 7214-7218 (1999).(PDF)

22. J.E. Jaffe and A. Zunger,"" Phys. Rev. B, Rapid Communications 64, 241304 (2001).(PDF)

23. C. Kilic and A. Zunger,"" Physical Review B 68, 075201 (2003).(PDF)

24. C. Kilic and A. Zunger,"" Applied Physics Letters 83, 2007 (2003).(PDF)

25. C. Person and A. Zunger,"" Physical Review Letters 91, 266401 (2003).(PDF)

26. Y.J. Zhao and A. Zunger,"", Phys. Rev. B. 69, 104422 (2004).(PDF)

27. Y.J. Zhao, P. Mahadevan and A. Zunger,"" App. Phys. Lett. 84, 3753 (2004).(PDF)

28. Y.J. Zhao, C. Persson, S. Lany and A. Zunger,"" Appl. Phys. Lett. 85, 5860 (2004).(PDF)

29. S. Lany and A. Zunger,"" Physical Review Letters 93, 156404 (2004).(PDF)

30. S. Lany, Y.J. Zhao, C. Persson and A. Zunger,"" Appl. Physics Letters 86, 042109 (2005).(PDF)

31. S. Lany and A. Zunger,"" Physical Review B 72, 035215 (2005).(PDF)

32. S. Lany and A. Zunger,""J. Appl. Phys 100, 113,725 (2005).(PDF)

33. C. Persson and A. Zunger,"" 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,"" Applied Physics Letters 86, 162,105 (2005).(PDF)

35. M.J. Hetzer, Y.M. Strzhemechny, M. Gao, and A. Zunger,"" Journal of Vacuum Science & Technology B 24, 1739-1745 (2006).(PDF)

36. S. Lany and A. Zunger,"" J. Appl. Phys. 100, 113,725 (2007).(PDF)

37. V. Popescu, G. Bester, M.C. Hanna, and A. Zunger."" 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,"" Advanced Energy Materials 1, 748-753 (2011).(PDF)

40. J. Vidal, S. Lany, M. d’Avezac, A. Zunger, A. Zakutayev, J. Francis, J. Tate,"" Applied Physics Letters 100, 032104 (2012).(PDF)

41. L. Yu, A. Zunger,"", Physical Review Letters 108, 068701 (2012).(PDF)

42. V. Popescu, A. Zunger,"" Journal of Applied Physics 112, 114320 (2012).(PDF)

43. L. Yu, R. S. Kokenyesi, D. A. Keszler, A. Zunger,"" Advanced Energy Materials 3, 43-48 (2013).(PDF)

E. Theory of Semiconductor and Transition-Metal Alloys

Subject Description

E1. Semiconductor Alloys Spontaneous ordering and composition modulation:

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

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

3. J. E. Bernard, S. Froyen, and A. Zunger,"" 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,"" 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,"" 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,"" Appl. Phys. Lett. 52, 311-313 (1988).(PDF)

8. J. E. Bernard, L. G. Ferreira, S. H. Wei, and A. Zunger,"" 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,"" Appl. Phys. Lett. 56, 731-733 (1990).(PDF)

10. S.-H. Wei, D.B. Laks, and A. Zunger,"" 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,"" Appl. Phys. Lett. 64, 757-759 (1994).(PDF)

13. S.-H. Wei, and A. Zunger,"" Appl Phys. Lett. 64, 1676-1678 (1994).(PDF)

14. S.-H. Wei, A. Franceschetti, and A. Zunger,"" Phys. Rev. B. 51, 13097 - 13102 (1995).(PDF)

15. S.-H. Wei, and A. Zunger,"" Phys. Rev. B. 51, 14110-14114 (1995).(PDF)

16. S. B. Zhang, S. Froyen and A. Zunger,"" Appl. Physics Lett. 67, 3141-3143 (1995).(PDF)

17. (a) S.-H. Wei, A. Franceschetti, and A. Zunger,"" 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,"" Appl. Phys. Lett. 68, 2852-2854 (1996).(PDF)

19. A. Zunger,"" MRS Bulletin Special Issue 22, 20-26 (1997).(PDF)

20. S.-H. Wei and A. Zunger,"" J. Phys. Chem. 107, 1931 (1997).(PDF)

21. V. Ozolins and A. Zunger,"" Phys. Rev. B. Rapid Communications 57, R9404 (1998).(PDF)

22. S.-H. Wei and A. Zunger,"" Phys. Rev. B. 57, 8983 (1998).(PDF)

23. T. Mattila, L. Bellaiche, L.W. Wang and A. Zunger,"" Appl. Phys. Lett. 72, 2144 (1998).(PDF)

24. T. Mattila, S.H. Wei and A. Zunger,"" Phys. Rev. B. 59, 15,270 (1999).(PDF)

25. T. Mattila, S.H. Wei and A. Zunger,"" 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)

E2. Semiconductor Alloys Optical bowing and electronic structure:

1. A. Zunger and J. E. Jaffe,"" Physical Review Letters 51, 662 665 (1983).(PDF)

2. J.E. Bernard and A. Zunger,"" Phys. Rev. B. Rapid Communications 34, 5992-5995 (1986).(PDF)

3. J. Bernard and A. Zunger,"" Phys. Rev. B. 36, 3199-3228 (1987).(PDF)

4. J. E. Bernard, S. H. Wei, D. M. Wood, and A. Zunger,"" Appl. Phys. Lett. 52, 311-313 (1988).(PDF)

5. S. H. Wei and A. Zunger,"" J. Cryst. Growth 86, 1-7 (1988).(PDF)

6. S. H. Wei and A. Zunger,"" Appl. Phys. Lett. 56, 662-664 (1990).(PDF)

7. R. Magri, S. Froyen, and A. Zunger,"" Phys. Rev. B. 44, 7947-7964 (1991).(PDF)

8. R. Magri and A. Zunger,"" Phys. Rev. B. 44, 8672-8684 (1991).(PDF)

9. S. H. Wei and A. Zunger,"" Phys. Rev. B. 43, 1662-1677 (1991).(PDF)

10. S. H. Wei and A. Zunger,"" Appl. Phys. Lett. 58, 2684-2686 (1991).(PDF)

11. K. Mader and A. Zunger,"" Appl. Phys. Lett. 64, 2882-2884 (1994).(PDF)

12. S.-H. Wei and A. Zunger,"" J. Appl. Phys. 78, 3846-3856, (1995).(PDF)

13. S.-H. Wei and A. Zunger,"" Physical Review Letters 76, 664-667 (1996).(PDF)

14. L. Bellaiche, S.-H. Wei and Alex Zunger,"" Phys. Rev. B. 56, 10233-10240 (1997).(PDF)

15. L. Bellaiche, S.-H. Wei and A. Zunger,"" Appl. Phys. Lett. 70, 3558-3560 (1997).(PDF)

16. L.W. Wang and A. Zunger,"" Phys. Rev. B. 56, 12395-12403 (1997).(PDF)

17. L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger,"" Physical Review Letters 80, 4725 (1998).(PDF)

18. G. Hart and A. Zunger,"" Physical Review B 62, 13522 (2000).(PDF)

19. K. Kim, G.L. Hart and A. Zunger,"" Applied Physics Letters 80, 3105 (2002).(PDF)

20. K. Kim, P.R.C. Kent, A. Zunger and C. Gellar,"" Physical Review B. 66, 045208 (2002).(PDF)

21. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger,"" Phys. Rev. B 78, 184109, (2008).(PDF)

E3. Semiconductor Alloys: Bond alternation

1. J. L. Martins and A. Zunger,"" Phys. Rev. B. Rapid Communications 30, 6217 6220 (1984).(PDF)

2. L. Bellaiche, S.H. Wei and A. Zunger,"" Phys. Rev. B. 56, 13872-13877 (1997).(PDF)

3. T. Mattila and A. Zunger,"" J. Appl. Phys. 85, 160-167 (1999).(PDF)

4. J.H. Cho, S.B. Zhang and A. Zunger,"" Physical Review Letters 84, 3654 (2000).(PDF)

E4. Semiconductor Alloys Phase diagrams, clustering, and stability:

1. A. A. Mbaye, L. G. Ferreira, and A. Zunger,"" 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,"" Phys. Rev. B. Rapid Communications 35, 6475-6478 (1987).(PDF)

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

5. L. G. Ferreira, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 40, 3197-3231 (1989).(PDF)

6. R. Magri, S. H. Wei, and A. Zunger,"" Phys. Rev. B. Rapid Communications 42, 11388-11391 (1990).(PDF)

7. L. G. Ferreira, S. H. Wei, and A. Zunger,"" Int. J. Supercompt. Appl. 5, 34-56 (1991).(PDF)

8. D. B. Laks, R. Magri, and A. Zunger,"" Solid State Commun. 83, 21-26 (1992).(PDF)

9. D.B. Laks, S.-H. Wei, and A. Zunger,"" 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,"" Phys. Rev. B. 51, 10462-10467 (1995).(PDF)

12. A. Silverman, A. Zunger, R. Kalish and J. Adler,"" 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,"" Europhysics Letters 31, 373 (1995).(PDF)

14. A. Silverman, A. Zunger, R. Kalish and J. Adler,"" Phys. Rev. B. 51, 10795-10816 (1995).(PDF)

15. J. Z. Liu, G. Trimarchi, and A. Zunger,"" Physical Review Letters 99, 145,501 (2007).(PDF)

16. J. Z. Liu and A. Zunger,"" Phys. Rev. B 77, 205201 (2008).(PDF)

17. X. Zhang, G. Trimarchi, M. D’Avezac, and A. Zunger,"" Phys. Rev. B Rapid Communications 80, 241202 (R) (2009).(PDF)

18. J.A. Chan and A. Zunger,"" Phys. Rev. B 80, 165201 (2009).(PDF)

19. A. Chan, J.Z. Liu, and A. Zunger,"" Phys. Rev. B 82, 045112 (2010).(PDF)

20. V. Stevanovic, M. d’Avezac, A. Zunger,"" Physical Review Letters 105, 075501 (2010).(PDF)

21. V. Popescu, A. Zunger,"" Phy. Rev. B. 85, 085201 (2012).(PDF)

E5. Metal alloys: Phase stability and phase selectivity

1. S. H. Wei, A. A. Mbaye, L. G. Ferreira, and A. Zunger,"" Phys. Rev. B. 36, 4163-4185 (1987).(PDF)

2. Z. W. Lu, S. H. Wei, A. Zunger, and L. G. Ferreira,"" Solid State Commun. 78, 583-588 (1991).(PDF)

3. Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira,"" Phys. Rev. B. 44, 512-544 (1991).(PDF)

4. Z. W. Lu, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 44, 10470-10484 (1991).(PDF)

5. Z. W. Lu, S. H. Wei, and A. Zunger,"" Physical Review Letters 66, 1753-1756 (1991).(PDF)

6. Z. W. Lu, S. H. Wei, and A. Zunger,"" Phys. Rev. B. Rapid Communications 44, 3387-3390 (1991).(PDF)

7. Z. W. Lu, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 45, 10314-10330 (1992).(PDF)

8. Z. W. Lu, S. H. Wei, and A. Zunger,"" Acta. Metallurgica 40, 2155-2165 (1992).(PDF)

9. Z. W. Lu, S. H. Wei, and A. Zunger,"" Physical Review Letters (C). 68, 1961 (1992).(PDF)

10. Z. W. Lu, B. M. Klein and A. Zunger,"" J. Phase. Equilibria 16, 36 (1995).(PDF)

11. Z. W. Lu, B. M. Klein and A. Zunger,"" Physical Review Letters 75, 1320-1323 (1995).(PDF)

12. Z. W. Lu, A. Zunger and B. M. Klein,"" J. Superlatt. & Microstruct. 18, 161-175 (1995).(PDF)

13. V. Ozolins, C. Wolverton and A. Zunger,"" Phys. Rev. B. 57, 6427 (1998).(PDF)

14. V. Ozolins, C. Wolverton and A. Zunger,"" Phys. Rev. B. 57, 4816 (1998).(PDF)

15. V. Ozolins, C. Wolverton and A. Zunger,"" Appl. Phys. Lett. 72, 427 (1998).(PDF)

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

17. L.G. Ferreira, V. Ozolins and A. Zunger,"" Phys. Rev. B. 60, 1687-1696 (1999).(PDF)

18. S. Müller, C. Wolverton, L.W. Wang and A. Zunger,"" Phys. Rev. B. 60, 16,448-16,462 (1999).(PDF)

19. S. Muller and A. Zunger,"" Physical Review B. 63, Article No.094204 (2001).(PDF)

20. L.G. Wang and A. Zunger,"" Physical Review B 67, 092103 (2003).(PDF)

21. M. Sanati, L.G. Wang and A. Zunger,"" Phys. Rev. Lett. 90, 045502 (2003).(PDF)

22. V. Blum and A. Zunger,"" Physical Review B, Rapid Communications 69, 020103 (2004).(PDF)

23. V. Blum and A. Zunger,"" Phys. Review B 70, 155108 (2004).(PDF)

24. S.V. Barabash, V. Blum, S. Muller and A. Zunger,"" Physical Review B 74, 035108 (2006).(PDF)

25. S. Barthlein, G.L.W. Hart, A. Zunger, and S. Muller,"" J. Phys. Cond. Matt. (fast-track) 19, 032,201 (2007).(PDF)

26. M. Sanati and A. Zunger,"" J. Phys. Cond. Matt. 19, 086,201 (2007).(PDF)

27. R. V. Chepulskii, S. V. Barabash, A. Zunger,"" Phy. Rev. B. 85, 144201 (2012).(PDF)

E6. Metal alloys: short and long-range order and precipitates

1. Z.W. Lu, D.B. Laks, S.-H. Wei and A. Zunger,"" Phys. Rev. B. 50, 6642-6661 (1994).(PDF)

2. Z.W. Lu, and A. Zunger,"" Phys. Rev. B. 50, 6626-6636 (1994).(PDF)

3. C. Wolverton, A. Zunger and Z.W. Lu,"" Phys. Rev. B. Rapid Communications 49, 16,058 - 16,061 (1994).(PDF)

4. C. Wolverton and A. Zunger,"" Phys. Rev. B. 51, 6876-6891 (1995).(PDF)

5. C. Wolverton and A. Zunger,"" Phys. Rev. B. 52, 8813 (1995).(PDF)

6. Z. W. Lu, B. M. Klein and A. Zunger,"" Modelling & Simulation in Mat. Sci. 3, 1-18 (1995).(PDF)

7. V. Ozolins, C. Wolverton and A. Zunger,"" Physical Review Letters 79, 955 (1998) (Comment).(PDF)

8. C. Wolverton, V. Ozolins, and A. Zunger,"" Phys. Rev. B. 57, 4332 (1998).(PDF)

9. C. Wolverton, V. Ozolins and A. Zunger,"" J. Phys. C 12, 2749 (2000).(PDF)

10. S. Muller, L.W. Wang, C. Wolverton, and A. Zunger,"" Europhysics Letters 55, 33-39 (2001).(PDF)

11. S. Muller, C. Wolverton, L.W. Wang and A. Zunger,"" Acta Materiala 48, 4007 (2000).(PDF)

12. S. Muller, L.W. Wang and A. Zunger,"" Modeling and Simulations in Material Science 10, 1-15 (2002).(PDF)

F. Impurities, Defects, Doping of Solids

F1. Defects and main-group impurities in binary semiconductors

1. A. Katzir, J. T. Suss, A. Zunger, and A. Halperin,"" Phys. Rev. B. 11, 2370-2377 (1975).(PDF)

2. A. Zunger and A. Katzir,"" Phys. Rev. B. 11, 2378-2390 (1975).(PDF)

3. A. Zunger,"" J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

4. V. Singh, A. Zunger, and U. Lindefelt,"" Phys. Rev. B. ¬Rapid Communications 27, 1420-1423 (1983).(PDF)

5. V. A. Singh, U. Lindefelt, and A. Zunger,"" Phys. Rev. B. 27, 4909-4923 (1983).(PDF)

6. S. Froyen and A. Zunger,"" Phys. Rev. B. Rapid Communications 34 7451-7454 (1986).(PDF)

7. T. Mattila and A. Zunger,"" Phys. Rev. B. 58, 1367 (1998).(PDF)

8. G.L. Hart and A. Zunger,"" Phys. Rev. Lett. 87, 275508 (2001)(PDF)

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

10. H. Raebiger, S. Lany, and A. Zunger,"" Phys. Rev. B 76, 045,209 (2007).(PDF)

11. S. Lany, A. Zunger,"" Phys. Rev. B 81, 113201 (2010).(PDF)

12. S. Lany, A. Zunger,"" Applied Physics Letters 96, 142114 (2010).(PDF)

13. S. Lany, A. Zunger,"" Phys. Rev. B 81, 205209 (2010).(PDF)

14. J. Vidal, S. Lany, M. d’Avezac, A. Zunger, A. Zakutayev, J. Francis, J. Tate,"" Applied Physics Letters 100, 032104 (2012).(PDF)

F2. Defects and main-group impurities in chalcopyrite

1. S.B. Zhang, S.H. Wei and A. Zunger,"" Physical Review Letters 78, 4059-4062 (1997).(PDF)

2. S. Lany and A. Zunger,"" Physical Review Letters 93, 156404 (2004).(PDF)

3. S. Lany, Y.J. Zhao, C. Persson and A. Zunger,"" Appl. Physics Letters 86, 042109 (2005).(PDF)

4. S. Lany and A. Zunger,"" Physical Review B 72, 035215 (2005).(PDF)

5. S. Lany and A. Zunger,""J. Appl. Phys 100, 113,725 (2005).(PDF)

6. C. Persson, Y.J. Zhao, S. Lany and A. Zunger,"" Physical Review B 72, 035211 (2005).(PDF)

7. C. Persson and A. Zunger,"" Applied Physics Letters 87, 211,904 (2005).(PDF)

8. S. Lany and A. Zunger,"" J. Appl. Phys. 100, 113,725 (2007).(PDF)

9. S. Lany and A. Zunger,"" 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)

F3. Defects and main-group impurities in oxides

1. H. Raebiger, S. Lany, and A. Zunger,"" Phys. Rev. B 76, 045,209 (2007).(PDF)

2. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 101, 027203 (2008).(PDF)

3. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 99, 167203 (2007).(PDF)

4. S. Lany and A. Zunger,"" Physical Review Letters 98, 045,501 (2007).(PDF)

5. S. Lany, H. Raebiger, and A. Zunger,"" Phys. Rev. B Rapid Communication 77, 241201 (2008).(PDF)

6. H. Raebiger, S. Lany, A. Zunger,"" Phys. Rev. B 79, 165202 (2009).(PDF)

7. S. Lany, A. Zunger,"" Phys. Rev. B 81, 113201 (2010).(PDF)

8. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"" Phys. Rev. B 81, 115311 (2010).(PDF)

9. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"" 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,"" 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,"" 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,"" 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,"" Physical Review Letters 108, 016802 (2012).(PDF)

14. L. Yu, A. Zunger,"" 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,"" Chemistry of Materials 26, 1867-1873 (2014).(PDF)

F4. Self-regulating response, vacuum pinning and localization in transition metal impurities in semiconductors

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,"" Nature 453, 763-766 (2008).(PDF)

3. A. Zunger and U. Lindefelt,"" Phys. Rev. B. Rapid Communications 26, 5989 5992 (1982).(PDF)

4. A. Zunger and U. Lindefelt,"" Solid State Commun. 45, 343-346 (1983).(PDF)

5. A. Zunger and U. Lindefelt,"" Physica 117B, 185-187 (1983).(PDF)

6. A. Zunger and U. Lindefelt,"" Phys. Rev. B. 27, 1191-1227 (1983).(PDF)

7. A. Fazzio, M. Caldas, and A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

8. A. Fazzio, M. J. Caldas, and A. Zunger,"" Phys. Rev. B. 30, 3430 3455 (1984).(PDF)

9. M. Caldas, A. Fazzio, and A. Zunger,"" Appl. Phys. Letters 45, 671 673 (1984).(PDF)

10. H. Katayama Yoshida and A. Zunger,"" Physical Review Letters 53, 1256 1259 (1984).(PDF)

11. U. Lindefelt and A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 30, 1102-1105 (1984).(PDF)

12. U. Lindefelt and A. Zunger,"" J. Phys. C 17, 6047-6062 (1984).(PDF)

13. A. Zunger,"" Physical Review Letters 54, 848 (1985), (Comment).(PDF)

14. U. Lindefelt and A. Zunger,"" 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,"" 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,"" 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,"" Physical Review Letters 55, 1618-1621 (1985).(PDF)

20. H. Katayama-Yoshida and A. Zunger,"" Phys. Rev. B. Rapid Communications 31, 8317 8320 (1985).(PDF)

21. H. Katayama-Yoshida and A. Zunger,"" Phys. Rev. B. 31, 7877-7899 (1985).(PDF)

22. H. Katayama-Yoshida and A. Zunger,"" 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,"" Phys. Rev. B. 32, 934 954 (1985).(PDF)

24. H. Katayama-Yoshida and Alex Zunger,"" Phys. Rev. B. Rapid Communications 33, 2961-2964 (1986).(PDF)

25. H. Katayama-Yoshida and A. Zunger,"" 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,"" Physical Review B 69, 115211 (2004).(PDF)

28. P. Mahadevan and A. Zunger,"" App. Phys. Letters 85, 2860 (2004).(PDF)

F5. Magnetic semiconductors and spintronics:

1. S. H. Wei and A. Zunger,"" 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,"" Phys. Rev. B. 35, B 2340-2365 (1987).(PDF)

4. S. H. Wei, and A. Zunger,"" J. Mat. Res. Soc. 89, 197-202 (1987).(PDF)

5. S.-H. Wei, and A. Zunger,"" Phys. Rev. B. 48, 6111-6115 (1993).(PDF)

6. P. Mahadevan and A. Zunger,"" Phys. Rev. Lett. 88, 047205 (28 Jan. 2002).(PDF)

7. P. Mahadevan and A. Zunger,"" Physical Review B 68, 075202 (2003).(PDF)

8. P. Mahadevan and A. Zunger,"" Physical Review B 69, 115211 (2004).(PDF)

9. P. Mahadevan and A. Zunger,"" App. Phys. Letters 85, 2860 (2004).(PDF)

10. P. Mahadevan and A. Zunger,"" Physical Review Letters 93, 177201 (2004).(PDF)

11. Y.J. Zhao and A. Zunger,"" Phys. Rev. B. 69, 075208 (2004).(PDF)

12. Y.J. Zhao and A. Zunger,"", Phys. Rev. B. 69, 104422 (2004).(PDF)

13. P. Mahadevan, J.M. Osorio-Guillen and A. Zunger,"" Applied Physics Letters 86, 172,504 (2005).(PDF)

14. Y.J. Zhao and A. Zunger,"" Journal of Applied Physics 98, 113,901 (2005).(PDF)

15. Y.J. Zhao and A. Zunger,"" Physical Review B 71, 132,403 (2005).(PDF)

16. A. Franceschetti, S.V. Barabash, J. Osorio, A. Zunger and M. Van Schilfgaarde,"" Phys. Rev. B, Rapid Communication 74, 241,303 (2006).(PDF)

17. J. Osorio-Guillen, Y. J. Zhao, S. V. Barabash and A. Zunger,"" Physical Review B 74, 035305 (2006).(PDF)

18. J. M. Osorio, S. Barabash, S. Lany and A. Zunger,"" Physical Review Letters 96, 107203 (2006).(PDF)

19. A. Franceschetti, S. Dudiy, S. Barabash, A. Zunger and M. vanSchiffgaarde,"" Physical Review Letters 97, 047202 (2006).(PDF)

20. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 99, 167203 (2007).(PDF)

21. A. Franceschetti, A. Zunger, and M. van Schilfgaarde,"" J. Phys. Cond. Matt. (fast-track) 19, 242,203 (2007).(PDF)

22. J. Osorio-Guillen, S. Lany, and A. Zunger,"" Physical Review Letters 100, 036601 (2008).(PDF)

23. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 101, 027203 (2008).(PDF)

24. S. Lany, H. Raebiger, and A. Zunger,"" Phys. Rev. B Rapid Communication 77, 241201 (2008).(PDF)

25. J. A. Chan, J. Z. Liu, H. Raebiger, S. Lany, and A. Zunger,"" Phys. Rev. B 78, 184109, (2008).(PDF)

26. J.A. Chan, S. Lany, A. Zunger,"" Physical Review Letters 103, 016404 (2009).(PDF)

27. A. Zunger, S. Lany, and H. Raebiger,"" Physics 3, 53 (2010).(PDF)

28. V. Fleurov, K. Kikoin, A. Zunger,"" Journal of Nanoelectronics and Optoelectronics 8, 466-471 (2013).(PDF)

G. Surfaces, Interfaces, Heterojunctions and Superlattices: Artificially Designed Architectures

G1. Physics of 2D epitaxy: stabilization of bulk- forbidden symmetries and phases

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,"" J. Cryst. Growth 98, 1-17 (1989).(PDF)

3. D. M. Wood and A. Zunger,"" Phys. Rev. B. 40, 4062-4089 (1989).(PDF)

4. J. L. Martins and A. Zunger,"" Physical Review Letters 56, 1400-1403 (1986).(PDF)

5. A. A. Mbaye, A. Zunger, and D.M. Wood,"" Applied Physics Letters 49, 782-784 (1986).(PDF)

6. A. A. Mbaye, D. M. Wood, and A. Zunger,"" Phys. Rev. B. 37, 3008-3024 (1988).(PDF)

7. D. M. Wood and A. Zunger,"" Physical Review Letters 61, 1501-1504 (1988).(PDF)

8. S. H. Wei and A. Zunger,"" Physical Review Letters 61, 1505-1508 (1988).(PDF)

9. J. Z. Liu and A. Zunger,"" Phys. Rev. B 77, 205201 (2008).(PDF)

10. J.Z. Liu, A. Zunger,"" Journal of Physics: Condensed Matter 21, 29540 (2009).(PDF)

11. J.Z. Liu, G. Trimarchi, A. Zunger,"" Applied Physics Letters 95, 081901 (2009).(PDF)

12. V. Popescu, A. Zunger,"" Phy. Rev. B. 84, 125315 (2011).(PDF)

13. V. Popescu, A. Zunger,"" Phy. Rev. B. 84, 119908 (2011).(PDF)

G2. Surfaces: the emergence of reconstruction patterns and step formation:

1. A. Zunger,"" Phys. Rev. B. 22, 959-969 (1980).(PDF)

2. S. B. Zhang and A. Zunger,"" Mat. Sci. & Eng. B. 30. 127-136 (1995).(PDF)

3. S. B. Zhang and A. Zunger,"" Phys. Rev. B. 53, 1343-1356 (1996).(PDF)

4. S. B. Zhang and A. Zunger,"" J. Cryst. Growth 163, 113-121 (1996).(PDF)

5. S. Froyen and A. Zunger,"" Phys. Rev. B. 53, 4570-4575 (1996).(PDF)

6. S. B. Zhang and A. Zunger,"" Physical Review Letters 77, 119-122 (1996).(PDF)

7. S.B. Zhang and A. Zunger,"" Apply. Phys. Lett. 71, 677-679 (1997).(PDF)

8. F. Reboredo, S.B. Zhang and A. Zunger,"" 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,"" Physical Review Letters 108, 016802 (2012).(PDF)

G3. Metal Semiconductor interfaces and the formation of Schottky barriers:

1. A. Zunger,"" J. Vac. Sci. Technol. 19, 690 692 (1981).(PDF)

2. A. Zunger,"" Phys. Rev. B. 24, 4372 4391 (1981).(PDF)

3. R. R. Daniels, A. D. Katnani, T. X. Zhao, G. Margaritondo, and A. Zunger,"" Physical Review Letters 49, 895 898 (1982).(PDF)

4. A. Zunger,"" Thin Solid Films 104, 301 316 (1983).(PDF)

5. T. X. Zhao, R. R. Daniels, A. D. Katnani, G. Margaritondo, and A. Zunger,"" 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)

G4. Semiconductor heterojunctions: Design of Band alignments:

1. R.G. Dandrea, C.B. Duke, and A. Zunger,"" J.Vac. Sci. Technol 10B, 1744-1753 (1992).(PDF)

2. R. G. Dandrea, S. Froyen, and A. Zunger,"" Phys. Rev. B. Rapid Communications 42, 3213-3216 (1990).(PDF)

3. S. H. Wei and A. Zunger,"" Physical Review Letters 59, 144-147 (1987).(PDF)

4. S.-H. Wei and A. Zunger,"" 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,"" Phys. Rev. B. Rapid Communications 36, 9388-9391 (1987).(PDF)

6. S. H. Wei and A. Zunger,"" Phys. Rev. B. 37, 8958-8981 (1988).(PDF)

7. S.-H. Wei and A. Zunger,"" J. Vac. Sci. Technol. 6A, 2597-2611 (1988).(PDF)

8. A. Nelson, C.R. Schwerdtfeger, S.H. Wei, and A. Zunger,"" 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,"" Appl. Phys. Lett. 63, 2549-2551 (1993).(PDF)

10. A. Franceschetti, S.-H. Wei, and A. Zunger,"" Phys. Rev. B. Rapid Communications 50, 8094-8097 (1994).(PDF)

11. A. Franceschetti and A. Zunger,"" Phys. Rev. B. 52, 14,664 (1995).(PDF)

12. S.-H. Wei and A. Zunger,"" J. Appl. Phys. 78, 3846-3856, (1995).(PDF)

13. S.-H. Wei and A. Zunger,"" Phys. Rev. B. 52, 12039-12044 (1995).(PDF)

14. S.-H. Wei and A. Zunger,"" Phys. Rev. B. Rapid Communications 53, 10,457-10,460 (1996).(PDF)

15. S.-H. Wei and A. Zunger,"" Apply. Phys. Lett. 69, 2719-2721 (1996).(PDF)

16. S.-H. Wei, and A. Zunger,"" Appl. Phys. Lett. 72, 2011 (1998).(PDF)

17. S.-H. Wei, S.B. Zhang and A. Zunger,"" J. Appl. Phys. 87, 1304-1311 (2000).(PDF)

18. P.R.C. Kent, G. Hart and A. Zunger,"" Applied Physics Letters 81, 4377 (2002).(PDF)

19. L. Yu, A. Zunger,"" Nature Communications 5, 5118 (2014).(PDF)

G5. Superlattices with emerging properties relative to their building blocks:

1. D. B. Laks and A. Zunger,"" Phys. Rev. B. 45, 14177-14188 (1992).(PDF)

2. D.B. Laks, and A. Zunger,"" Phys. Rev. B. Rapid Communications 45, 11411-11414 (1992).(PDF)

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

4. D. M. Wood, S. H. Wei, and A. Zunger,"" Physical Review Letters 58, 1123-1126 (1987).(PDF)

5. S. Froyen, D. M. Wood, and A. Zunger,"" Phys. Rev. B. Rapid Communications 36, 4547-4550 (1987).(PDF)

6. S. Froyen, D. M. Wood, and A. Zunger,"" Mat. Res. Soc. 91, 293-298 (1987).(PDF)

7. D. M. Wood, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 37, 1342-1363 (1988).(PDF)

8. S. Froyen, D. M. Wood, and A. Zunger,"" Phys. Rev. B. 37, 6893-6907 (1988).(PDF)

9. S.-H. Wei and A. Zunger,"" J. Appl. Phys. 63, 5794-5804 (1988).(PDF)

10. S. H. Wei and A. Zunger,"" Physical Review Letters 61, 1505-1508 (1988).(PDF)

11. S. H. Wei and A. Zunger,"" Appl. Phys. Lett. 53, 2077-2079 (1988).(PDF)

12. N. E. Christensen, S. H. Wei, and A. Zunger,"" Phys. Rev. B. 40, 1642-1646 (1989).(PDF)

13. S. Froyen, D. M. Wood, and A. Zunger,"" Physical Review Letters (Comment) 62, 975 (1989).(PDF)

14. S. Froyen, D. M. Wood, and A. Zunger,"" Appl. Phys. Lett. 54, 2435-2437 (1989).(PDF)

15. S. Froyen, D. M. Wood, and A. Zunger,"" Thin Solid Films 183, 33-48 (1989).(PDF)

16. R. G. Dandrea and A. Zunger,"" Appl. Phys. Lett. 57, 1031-1033 (1990).(PDF)

17. R. Magri and A. Zunger,"" Phys. Rev. B. 43, 1584 (1991).(PDF)

18. R. G. Dandrea and A. Zunger,"" Phys. Rev. B. 43, 8962-8989 (1991).(PDF)

19. J. E. Bernard and A. Zunger,"" Phys. Rev. B. 44, 1663-1681 (1991).(PDF)

20. A. Franceschetti, and A. Zunger,"" Appl. Phys. Lett. 65, 2990-2993 (1994).(PDF)

21. K. Mader, L. W. Wang, and A. Zunger,"" Physical Review Letters 74, 2555-2559 (1995).(PDF)

22. K. Mader and A. Zunger,"" Europhysics Letters 31, 107-112 (1995).(PDF)

23. K. Mader, L. W. Wang, and A. Zunger,"" J. Appl. Phys. 78, 6639 (1995).(PDF)

24. Z. W. Lu, A. Zunger and B. M. Klein,"" J. Superlatt. & Microstruct. 18, 161-175 (1995).(PDF)

25. L. W. Wang, K. Mader and A. Zunger,"" Phys. Rev. B. 53, 2010-2019 (1996).(PDF)

26. S. Froyen, A. Zunger and A. Mascarenhas,"" 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,"" Phys. Rev. B. 60, 5590-5596, (1999).(PDF)

28. R. Magri and A. Zunger,"" Phys. Rev. B. 62, 10,364 (2000).(PDF)

29. M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger,"" Physical Review Letters 108, 027401 (2012).(PDF)

30. L. Zhang, M. d’Avezac, J.W. Luo, A. Zunger,"" Nanoletters 12, 984-991 (2012).(PDF)

31. J. Deng, A. Zunger, J. Z. Liu,"" Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

G6. Ternary and Quaternary superlattices and alloys without a common atom: GaAs/Ge, GaP/Si; InAs/GaSb; GaInAsN; ZnO/GaN; GaAs/ZnSe :

1. R. G. Dandrea, S. Froyen, and A. Zunger,"" Phys. Rev. B. Rapid Communications 42, 3213-3216 (1990).(PDF)

2. R. Osorio, S. Froyen, and A. Zunger,"" Solid State Commun. 78, 249-255 (1991).(PDF)

3. R. Osorio, S. Froyen, and A. Zunger,"" 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,"" Phys. Rev. B. 60, 5590-5596, (1999).(PDF)

5. R. Magri, L.W. Wang, A. Zunger, I. Vurgaftman and J.R. Meyer,"" Phys. Rev. B. 61, 10,235 (2000).(PDF)

6. K. Kim and A. Zunger,"" Physical Review Letters 86, 2609-2612 (2001).(PDF)

7. R. Magri and A. Zunger,"" Phys. Rev. B, Rapid Communications 64, 081305 (2001).(PDF)

8. R. Magri and Alex Zunger,"" Physical Review B 65, 165302 (2002).(PDF)

9. R. Magri and A. Zunger,"" Physica E 13, 325 (2002).(PDF)

10. L.G. Wang and A. Zunger,"" Phys. Rev. Lett. 90, 256401 (2003).(PDF)

11. L.G. Wang and A. Zunger,"" Phys. Rev. B 68, 125211 (2003).(PDF)

12. R. Magri and A. Zunger,"" Phys. Review B 68, 155329 (2003).(PDF)

13. R. Magri and A. Zunger,"" J. Vac. Sci. Technol. B 21, 1896 (2003).(PDF)

14. R. Magri and A. Zunger,"" IEE Proceedings Optoelectronics 140, 409 (2003).(PDF)

15. R. Magri, A. Zunger and H. Kroemer,"" Journal of Applied Physics 98, 043,701 (2005).(PDF)

16. P. Piquini, P. A. Graf, and A. Zunger,"" Physical Review Letters 100, 186403 (2008).(PDF)

17. P. Piquini, A. Zunger, and R. Magri"" Phys. Rev. B 77, 115314 (2008).(PDF)

H. Effects in Solids: Topological Insulators; Spin-Orbit Coupling; Transparent Conductors.

H1. Topological Insulation, hidden polarization and other spin-orbit effects:

Subject Description

1. S. H. Wei and A. Zunger,"" Phys. Rev. B. 39, 3279-3304 (1989).(PDF)

2. S. H. Wei and A. Zunger,"" Phys. Rev. B. Rapid Communications 39, 6279-6289 (1989).(PDF)

3. Z.W. Lu, S.-H. Wei, and A. Zunger,"" Europhysics Letters 21, 221-226 (1993).(PDF)

4. J.W. Luo and A. Zunger,"" Physical Review Letters 105, 176805 (2010).(PDF)

5. J.W. Luo, G. Bester, A. Zunger,"" Physical Review Letters 102, 056405 (2009).(PDF)

6. J.W. Luo, A.N. Chantis, M. van Schilfgaarde, G. Bester and A. Zunger,"" Phys. Rev. Lett. 104, 066405 (2009).(PDF)

7. J.W. Luo, A. N. Chantis, M. van Schilfgaarde, G. Bester, and A. Zunger,"" Physical Review Letters 104, 066405 (2010).(PDF)

8. J.W. Luo, L. Zhang, A. Zunger,"" Phy. Rev. B. 84, 121303 (2011).(PDF)

9. J.W. Luo and A. Zunger,"" Physical Review Letters 106, 069902 (2011).(PDF)

10. J. Vidal, X. Zhang, L. Yu, J.W. Luo, and A. Zunger,"" Phy. Rev. B. 84, 041109(R) (2011).(PDF)

11. J. Vidal, X. Zhang, V. Stevanovic, J.W. Luo, A. Zunger,"" 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"" Nature Physics 9 , 499 (2013)(PDF)

13. X. Zhang, Q. Liu, J.W. Luo, A. J. Freeman, A. Zunger,"" Nature Physics 10, 387-393 (2014).(PDF)

14. G. Trimarchi, X. Zhang, A. J. Freeman, A. Zunger,"" Phy. Rev. B. 90, 161111 (2014).(PDF)

15. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"" Nanoletters 15, 1222-1228 (2015).(PDF)

16. S. A. Tarasenko, M. V. Durnev, M. O. Nestoklon, E. L. Ivchenko, J.W. Luo, A. Zunger,"" Phy. Rev. B. Rapid Communication 91, 081302 (2015).(PDF)

17. Q. Liu, X. Zhang, A. Zunger,"" Physical Review Letters 114, 087402 (2015).(PDF)

H2. Natural doping bottlenecks:

Subject Description

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

2. S.B. Zhang, S.H. Wei and A. Zunger,"" J. Appl. Phys. 83, 3192 (1998).(PDF)

3. S.B. Zhang, S-H Wei and A. Zunger,"" Physica-B 273-274, 976-980 (1999).(PDF)

4. S.B. Zhang, S.H. Wei and A. Zunger,"" Physical Review Letters 84, 1232-1235 (2000).(PDF)

5. S.B. Zhang, S.H. Wei and A. Zunger,"" Phys. Rev. B 63, Article No.075,205 (2001).(PDF)

6. C. Kilic and A. Zunger,"" Appl. Physics Letters 80, 73 (2002).(PDF)

7. L.G. Wang and A. Zunger,"" Phys. Rev. Lett. 90, 256401 (2003).(PDF)

8. L.G. Wang and A. Zunger,"" Phys. Rev. B 68, 125211 (2003).(PDF)

9. Y.J. Zhao, C. Persson, S. Lany and A. Zunger,"" Appl. Phys. Lett. 85, 5860 (2004).(PDF)

10. H. Raebiger, S. Lany, and A. Zunger,"" Phys. Rev. B 76, 045,209 (2007).(PDF)

11. S. Lany, J. Osorio-Guillen, and A. Zunger,"" Phys. Rev. B Rapid Communication 75, 241,203 (2007).(PDF)

12. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"" Advanced Functional Materials 21, 4493-4501 (2011).(PDF)

H3. Coexistence of Transparency and Conductivity: TC’s:

Subject Description

1. C. Kilic and A. Zunger,"" Physical Review Letters 88, Article No. 095501 ( 2002).(PDF)

2. S. Lany and A. Zunger,"" Physical Review Letters 98, 045,501 (2007).(PDF)

3. J. Osorio-Guillen, S. Lany, and A. Zunger,"" Physical Review Letters 100, 036601 (2008).(PDF)

5. S. Lany and A. Zunger,"" 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,"" 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"" Nature Communication (In Press)(PDF)

H4. Phonons and Excitons:

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,"" J. Chem. Phys. 62, 3010-3023 (1975).(PDF)

3. E. Huler and A. Zunger,"" Phys. Rev. B. 12, 5878-5889 (1975).(PDF)

4. E. Huler and A. Zunger,"" Chem. Phys. 13, 433-440 (1975).(PDF)

5. A. Zunger,"" Physical Review Letters 50, 1215-1218 (1983).(PDF)

6. S. B. Zhang, S. H. Wei and A. Zunger,"" Phys Rev. B. 52, 13975-13982 (1995).(PDF)

7. A. Franceschetti and A. Zunger,"" Physical Review Letters 78, 915-918 (1997).(PDF)

8. V. Ozolins and A. Zunger,"" Phys. Rev. B. Rapid Communications 57, R9404 (1998).(PDF)

9. V. Ozolins, C. Wolverton and A. Zunger,"" Phys. Rev. B. Rapid Communications 58, R5897 (1998).(PDF)

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

11. H. Fu, L. W. Wang and A. Zunger,"" Phys. Rev. B. 59, 5568-5574 (1999).(PDF)

12. V. Ozolins and A. Zunger,"" Physical Review Letters 82, 767 (1999).(PDF)

13. K. Kim, V. Ozolins and A. Zunger,"" Phys. Rev. B. Rapid Communication 60, R8449 (1999).(PDF)

14. V. Ozolins and A. Zunger,"" Phys. Review B 63, Article No.087202 (2001).(PDF)

15. A. Zunger, K. Kim and V. Ozolins,"" Phys. Stat. Solidi B 223, 369-378 (2001).(PDF)

H5. Many-electron, correlation effects, emergence of multiplets and localization in solids:

Subject Description

1. J. P. Perdew and A. Zunger,"" Phys. Rev. B. 23, 5048 5079 (1981).(PDF)

2. J. P. Perdew, E. McMullen, and A. Zunger,"" Phys. Rev. A. 23, 2785 2789 (1981).(PDF)

3. A. Zunger,"" Physical Review Letters 50, 1215-1218 (1983).(PDF)

4. A. Fazzio, M. Caldas, and A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

5. A. Fazzio, M. Caldas, and A. Zunger,"" Phys. Rev. B. ¬Rapid Communications 29, 5999 6002 (1984).(PDF)

6. A. Fazzio, M. J. Caldas, and A. Zunger,"" Phys. Rev. B. 30, 3430 3455 (1984).(PDF)

7. A. Fazzio and A. Zunger,"" Solid State Commun. 52, 265 269 (1984).(PDF)

8. H. Katayama-Yoshida and A. Zunger,"" Physical Review Letters 55, 1618-1621 (1985).(PDF)

9. A. Franceschetti, L.W. Wang, H. Fu and A. Zunger,"" Phys. Rev. B. Rapid Communication 58, R13,367 (1998).(PDF)

10. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger,"" Phys. Rev. B. 60, 1819 (1999).(PDF)

11. J.A. Chan, S. Lany, A. Zunger,"" Physical Review Letters 103, 016404 (2009).(PDF)

I. Electronic Structure of Materials (by Material Classes)

I1. 2D layered solids: Graphite, transition metal dichalcogenides, phosphorene

1. A. Zunger,"" J. Phys. C 7, 76-96 (1974).(PDF)

2. A. Zunger,"" J. Phys. C 7, 96-106 (1974).(PDF)

3. A. Zunger,"" Solid State Commun. 11, 1727-1730 (1972).(PDF)

4. A. Katzir, J. T. Suss, A. Zunger, and A. Halperin,"" Phys. Rev. B. 11, 2370-2377 (1975).(PDF)

5. A. Zunger and A. Katzir,"" Phys. Rev. B. 11, 2378-2390 (1975).(PDF)

6. A. Zunger,"" J. Chem. Phys. 62, 1861-1868 (1975).(PDF)

7. A. Zunger, A. Katzir, and A. Halperin,"" Phys. Rev. B. 13, 5560-5573 (1976).(PDF)

8. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 16, 906-924 (1977).(PDF)

9. A. Zunger,"" Physical Rev. B. 17, 625-641, (1978).(PDF)

10. A. Zunger and R. Englman,"" Phys. Rev. B. 17, 642-661, (1978).(PDF)

11. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 17, 1839-1842 (1978).(PDF)

12. A. Zunger and A. J. Freeman,"" Physical Review Letters 40, 1155 (1978).(PDF)

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

14. L. Zhang, A. Zunger,"" Nanoletters 15, 949-957(2015).(PDF)

15. Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"" Nanoletters 15, 1222-1228 (2015).(PDF)

16. Q. Liu, X. Zhang, A. Zunger,"" Physical Review Letters 114, 087402 (2015).(PDF)

I2. Oxides

1. C. Wolverton and A. Zunger,"" J. Electrochem. Soc. 145, 2424 (1998).(PDF)

2. C. Wolverton and A. Zunger,"" Phys. Rev. B. 57, 2242 (1998).(PDF)

3. C. Wolverton and A. Zunger,"" 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,"" Phys. Rev. B 68, 155210 (2003).(PDF)

5. J. M. Osorio, S. Barabash, S. Lany and A. Zunger,"" Physical Review Letters 96, 107203 (2006).(PDF)

6. S. Lany, J. Osorio-Guillen, and A. Zunger,"" Phys. Rev. B Rapid Communication 75, 241,203 (2007).(PDF)

7. J. Osorio-Guillen, S. Lany, S. V. Barabash, and A. Zunger,"" Phys. Rev. B 75, 184,421 (2007).(PDF)

8. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 99, 167203 (2007).(PDF)

9. J. Osorio-Guillen, S. Lany, and A. Zunger,"" Physical Review Letters 100, 036601 (2008).(PDF)

10. H. Raebiger, S. Lany, and A. Zunger,"" Physical Review Letters 101, 027203 (2008).(PDF)

11. H. Raebiger, S. Lany, A. Zunger,"" Phys. Rev. B 79, 165202 (2009).(PDF)

12. J.A. Chan and A. Zunger,"" Phys. Rev. B 80, 165201 (2009).(PDF)

13. X. Zhang, A. Zunger,"" Advanced Functional Materials 20, 1944-1952 (2010).(PDF)

14. S. Lany, A. Zunger,"" Phys. Rev. B 81, 113201 (2010).(PDF)

15. V. Stevanovic, M. d’Avezac, A. Zunger,"" Physical Review Letters 105, 075501 (2010).(PDF)

16. V. Stevanovic, M. d’Avezac, A. Zunger,"" J. Am. Chem. Soc. 133, 11649-11654 (2011).(PDF)

17. T. R. Paudel, S. Lany, M. d’Avezac, A. Zunger,"" 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,"" Phy. Rev. B. 84, 165116 (2011).(PDF)

19. T. R. Paudel, A. Zakutayev, S. Lany, M. d’Avezac, A. Zunger,"" 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,"" 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,"" 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,"" 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,"" Physical Review Letters 108, 016802 (2012).(PDF)

24. K. P. McKenna, M. J. Wolf, A. L. Shluger, S. Lany, A. Zunger,"" 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,"" 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,"" 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,"" Advanced Functional Materials 23, 5267-5276 (2013).(PDF)

28. V. Stevanovic, S. Lany, D.S. Ginley, W. Tumas, A. Zunger,"" Physical Chemistry Chemical Physics 16, 3706-3714 (2014).(PDF)

29. L. Yu, A. Zunger,"" 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,"" Chemistry of Materials 26, 1867-1873 (2014).(PDF)

31. G. Trimarchi, X. Zhang, A. J. Freeman, A. Zunger,"" Phy. Rev. B. 90, 161111 (2014).(PDF)

32. J. Deng, A. Zunger, J. Z. Liu,"" 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"" Phys. Rev B 91, 235204 (2015).(PDF)

I3. Filled Tetrahedral structures (FTS) and ABX Half Heuslers

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

2. A.E. Carlson, D.M. Wood, and A. Zunger,"" Phys. Rev. B. Rapid Communications 32, 1386 1389 (1985).(PDF)

3. D.M. Wood and A. Zunger,"" Phys. Rev. B. 34, 4105-4120 (1986).(PDF)

4. S. H. Wei and A. Zunger,"" Physical Review Letters 56, 528-531 (1986).(PDF)

5. S. H. Wei and A. Zunger,"" 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,"" 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,"" 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,"", Nature Chemistry 7, 308-316 (2015).(PDF)

10. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger"" Nature Communication (In Press)(PDF)

I4. Nitrides and their III-V alloys for PV and blue LED and the wurtzite- zincblende polytypism

1. A. Zunger,"" Phys. Stat. Sol. B 216, 117-123 (1999).(PDF)

2. C.Y. Yeh, Z.W. Lu, S. Froyen, and A. Zunger,"" Phys. Rev. B. Rapid Communications 45, 12130-12133 (1992).(PDF)

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

4. C.Y. Yeh, S.-H. Wei, and A. Zunger,"" Phys. Rev. B. Rapid Communications 50, 2715-2719 (1994).(PDF)

5. S.-H. Wei and A. Zunger,"" Physical Review Letters 76, 664-667 (1996).(PDF)

6. L. Bellaiche, S.-H. Wei and A. Zunger,"" Phys. Rev. B. 54, 17568-17576 (1996).(PDF)

7. L. Bellaiche, S.-H. Wei and Alex Zunger,"" Phys. Rev. B. 56, 10233-10240 (1997).(PDF)

8. L. Bellaiche, S.-H. Wei and A. Zunger,"" Appl. Phys. Lett. 70, 3558-3560 (1997).(PDF)

9. L. Bellaiche, S.H. Wei and A. Zunger,"" Phys. Rev. B. 56, 13872-13877 (1997).(PDF)

10. L. Bellaiche and A. Zunger,"" Phys. Rev. B. 57, 4425 (1998).(PDF)

11. T. Mattila and A. Zunger,"" Phys. Rev. B. 58, 1367 (1998).(PDF)

12. T. Mattila and A. Zunger,"" Phys. Rev. B. 59, 9943-9953 (1999).(PDF)

13. T. Mattila and A. Zunger,"" J. Appl. Phys. 85, 160-167 (1999).(PDF)

14. T. Mattila, S.H. Wei and A. Zunger,"" Phys. Rev. B. Rapid Communication 60, R11245-R11248 (1999).(PDF)

15. S.-H. Wei, S.B. Zhang and A. Zunger,"" Phys. Rev. B. Rapid Communication 59, R2478-2481 (1999).(PDF)

16. P.R.C. Kent and A. Zunger,"" Physical Review Letters 86, 2613-2616 (2001).(PDF)

17. P.R.C. Kent and A. Zunger,"" Physical Review B 64, Article Number 115,208 (2001).(PDF)

18. P.R.C. Kent and A. Zunger,"" Appl. Phys. Lett. 79, 1977 (2001).(PDF)

19. P.R.C. Kent and A. Zunger,"" Appl Phy. Lett. 79, 2339 (2001).(PDF)

20. P.R.C. Kent and A. Zunger,"" Phys. Stat. Solidi. 228B, 253 (2001).(PDF)

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

22. P.R.C. Kent and A. Zunger,"" Appl. Phys. Letters 82, 559 (2003).(PDF)

23. C. Person and A. Zunger,"" Phys. Review B 68, 035212 (2003).(PDF)

24. S. Dudiy and A. Zunger,"" Physical Review B, Rapid Communications 68, 041302 (2003).(PDF)

25. S.V. Dudiy and A. Zunger,"" Appl. Phys. Lett. 84, 1874 (2004).(PDF)

26. S.V. Dudiy, P. Kent and A. Zunger,"" Physical Review B Rapid Communication 70, 161304 (2004).(PDF)

27. S.V. Dudiy and A. Zunger,"" 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,"" Physical Review B 74, 155,303(2006)(PDF)

29. J. Z. Liu and A. Zunger,"" Phys. Rev. B 77, 205201 (2008).(PDF)

30. V. Popescu, and A. Zunger,"" Physical Review Letters 104, 236403 (2010).(PDF)

I5. Molecular Crystals

1. A. Zunger,"" J. Phys. Chem. Solids 36, 229-238 (1975).(PDF)

2. E. Huler and A. Zunger,"" Chem. Phys. 13, 433-440 (1975).(PDF)

3. E. Huler and A. Zunger,"" Phys. Rev. B. 12, 5878-5889 (1975).(PDF)

I6. Binary compounds

1. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 15, 5049-5065 (1977).(PDF)

2. A. Zunger and A. J. Freeman,"" Physics Letters 60A, 456 (1977).(PDF)

3. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 16, 2901-2926 (1977).(PDF)

4. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 17, 2030-2041 (1978).(PDF)

5. A. Zunger,"" Phys. Rev. B. 17, 2582-2594 (1978).(PDF)

6. A. Zunger and A. J. Freeman,"" Phys. Rev. B. 17, 4850 (1978).(PDF)

7. A. Zunger and M. L. Cohen,"" Phys. Rev. B. 20, 1189-1193 (1979).(PDF)

8. D. B. Laks, R. Magri, and A. Zunger,"" Solid State Commun. 83, 21-26 (1992).(PDF)

9. S.-H. Wei, S.B. Zhang, and A. Zunger,"" 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,"" Phys. Rev. B. 55, 13605-13610 (1997).(PDF)

11. S.-H. Wei and A. Zunger,"" Phys. Rev. B. 60, 5404-5411 (1999).(PDF)

12. G. Hart and A. Zunger,"" Physical Review B 62, 13522 (2000).(PDF)

13. G.L. Hart and A. Zunger,"" Phys. Rev. Lett. 87, 275508 (2001)(PDF)

14. C. Person and A. Zunger,"" Physical Review B 68, 073205 (2003).(PDF)

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