Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 11, 2008, Pages

  Von Lilienfeld, O Anatole ^a   Schultz, Peter A ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41549148344     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.115202     Document Type: Article

References (69)

1. J. S. Blakemore, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.331665 53, R123 (1982).
2. T. Lei, T. D. Moustakas, R. J. Graham, Y. He, and S. J. Berkowitz, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.350642 71, 4933 (1992).
3. S. Q. Wang and H. Q. Ye, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/41/313 14, 9579 (2002).
4. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
5. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
6. A. Mattsson, P. Schultz, M. Desjarlais, T. Mattsson, and K. Leung, Modell. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/13/1/R01 13, R1 (2005).
7. H. Hellmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1749559 3, 61 (1935).
8. H. Hellmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1749851 4, 324 (1936).
9. J. C. Phillips and L. Kleinman, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.116.287 116, 287 (1959).
10. J. D. Weeks and S. A. Rice, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1670479 49, 2741 (1968).
11. G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982).
12. P. A. Christiansen, Y. S. Lee, and K. S. Pitzer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438197 71, 4445 (1979).
13. M. M. Rieger and P. Vogl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.16567 52, 16567 (1995).
14. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.195205 73, 195205 (2006).
15. O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1829051 122, 014113 (2005).
16. O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.153004 93, 153004 (2004).
17. A. Tkatchenko and O. A. von Lilienfeld, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.153406 73, 153406 (2006).
18. N. E. Christensen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.5753 30, 5753 (1984).
19. D. Segev, A. Janotti, and C. G. Van de Walle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.035201 75, 035201 (2007).
20. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9703768 101, 5383 (1997).
21. Ralf Stowasser and Roald Hoffmann, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9826892 121, 3414 (1999).
22. J. F. Janak, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.7165 18, 7165 (1978).
23. L. J. Sham and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.145. 561 145, 561 (1966).
24. A. Rubio, J. L. Corkill, M. L. Cohen, E. L. Shirley, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.11810 48, 11810 (1993).
25. M. Palummo, L. Reining, R. W. Godby, C. M. Bertoni, and N. Börnsen, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/26/8/009 26, 607 (1994).
26. L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
27. L. J. Sham and M. Schlüter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.3883 32, 3883 (1985).
28. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
29. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
31. V. Fiorentini, M. Methfessel, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.13353 47, 13353 (1993).
32. A. F. Wright and J. S. Nelson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.2159 50, 2159 (1994).
33. C. Stampfl and C. G. Van de Walle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.5521 59, 5521 (1999).
34. B. Bouhafs, F. Litimein, Z. Dridi, and P. Ruterana, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200301506 236, 61 (2003).
35. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.125212 69, 125212 (2004).
36. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
37. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
38. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.8861 43, 8861 (1991).
39. D. R. Hamann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.2980 40, 2980 (1989).
40. M. Fuchs and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X 119, 67 (1999).
41. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
42. http://dft.sandia.gov/Quest/
43. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
44. F. D. Murnaghan, Am. J. Math. AJMAAN 0002-9327 10.2307/2371405 49, 235 (1937).
45. A. E. Mattsson and T. R. Mattsson (unpublished).
46. J. M. Wills, O. Eriksson, M. Alouani, and D. L. Price, Full-Potential LMTO Total Energy and Force Calculations, Vol. 535 of Electronic Structure and Physical Properties of Solids-The Uses of the LMTO Method Lecture Notes in Physics, edited by, Hugues Dreyssé, (Springer, Berlin, 2000).
47. Download from http://www.rspt.net/
48. M. van Schilfgaarde, A. Sher, and A.-B. Chen, J. Cryst. Growth JCRGAE 0022-0248 10.1016/S0022-0248(97)00073-0 178, 8 (1997).
49. V. A. Gubanov, A. F. Wright, J. S. Nelson, C. Y. Fong, Z. W. Lu, B. M. Klein, and D. R. Hamann, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(199809)209:1<63::AID-PSSB63>3.0.CO;2-4 209, 63 (1998).
50. I. Vurgaftman, J. R. Meyer, and L. R. Ram-Mohan, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1368156 89, 5815 (2001).
51. P. A. Schultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96. 246401 96, 246401 (2006).
52. M. Fuchs, J. L. F. Da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.245212 65, 245212 (2002).
53. C. Filippi, D. J. Singh, and C. J. Umrigar, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.14947 50, 14947 (1994).
54. Group IV Elements, IV-IV and III-V Compounds, Part a-Lattice Properties, Landolt-Börnstein-Group III Condensed Matter (Springer Verlag, Berlin, 2001), Vol. 41A1a.
55. M. E. Sherwin and T. J. Drummond, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.347412 69, 8423 (1991).
56. A. Höglund, C. W. M. Castleton, and S. Mirbt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.195213 72, 195213 (2005).
57. R. Ahmed, H. Akbarzadeh, and Fazal-e-Aleem, Physica B PHYBE3 0921-4526 10.1016/j.physb.2005.08.044 370, 52 (2005).
58. C. Persson, A. Ferreira da Silva, R. Ahuja, and B. Johansson, J. Cryst. Growth JCRGAE 0022-0248 10.1016/S0022-0248(01)01470-1 231, 397 (2001).
59. A. R. Goñi, K. Strössner, K. Syassen, and M. Cardona, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.1581 36, 1581 (1987).
60. P. Geerlings, F. D. Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr990029p 103, 1793 (2003).
61. R. G. Pearson, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00905a001 85, 3533 (1963).
62. R. G. Pearson, J. Chem. Educ. JCEDA8 0021-9584 64, 561 (1987).
63. R. G. Parr and P. K. Chattaraj, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00005a072 113, 1854 (1991).
64. J. Sjakste, V. Tyuterev, and N. Vast, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.235216 74, 235216 (2006).
65. M. D. Frogley, J. L. Sly, and D. J. Dunstan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.12579 58, 12579 (1998).
66. L. Bellaiche, S.-H. Wei, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.17568 54, 17568 (1996).
67. P. R. C. Kent and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2613 86, 2613 (2001).
68. E. Arola, J. Ojanen, H.-P. Komsa, and T. T. Rantala, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.045222 72, 045222 (2005).
69. K. Laaksonen, H.-P. Komsa, E. Arola, T. T. R., and R. M. Nieminen, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/44/009 18, 10097 (2006).