Role of generalized-gradient approximation in structural and electronic properties of bulk and surface of (formula presented)-gan and gaas

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 4, 1999, Pages 3008-3014

  Ferraz, A C ^b   Srivastava, G P ^a  

^a UNIVERSITY OF EXETER   (United Kingdom)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001629227     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.3008     Document Type: Article

References (58)

1. P. Hohenberg and W. Kohn, Phys. Rev.136, B864 (1964).
2. W. Kohn and L J. Sham, Phys. Rev.140, A1133 (1965).
3. P. Fulde, Electron Correlation in Molecules and Solids (Springer-Verlag, Berlin, 1995).
4. D.J.W. Geldart and M. Rasolt, in The Single-Particle Density in Physics and Chemistry, edited by N. H. March and B. M. Deb (Academic, London, 1987).
5. J. P. Perdew, Phys. Rev. Lett.55, 1665 (1985).
6. A. D. Becke, Phys. Rev. A38, 3098 (1988).
7. J. P. Perdew, Phys. Rev. B33, 8822 (1986);
8. Phys. Rev. BJ P. Perdew34, 7406 (1986).
9. Y. Wang and J P. Perdew, Phys. Rev. B43, 8911 (1991).
10. J. P. Perdew, J A. Chevary, S H. Vosko, K A. Jackson, M R. Pederson, D J. Singh, and C. Fiolhais, Phys. Rev. B46, 6671 (1992).
11. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B54, 16 533 (1996).
12. A. D. Becke, J. Chem. Phys.97, 9173 (1992).
13. P.H.T. Philipsen and E J. Baerends, Phys. Rev. B54, 5326 (1996).
14. E. Pehlke and M. Scheffler, Phys. Rev. Lett.74, 952 (1995).
15. C. S. Wang, B M. Klein, and H. Krakauer, Phys. Rev. Lett.54, 1852 (1985).
16. P. Bagno, O. Jepsen, and O. Gunnarsson, Phys. Rev. B40, 1997 (1989).
17. C. Filippi, D J. Singh, and C J. Umrigar, Phys. Rev. B50, 14 947 (1994).
18. A. Dal Corso, A. Pasquarello, A. Baldereschi, and R. Car, Phys. Rev. B53, 1180 (1996).
19. G. Ortiz, Phys. Rev. B45, 11 328 (1992).
20. A. Garcia, C. Elsässer, J. Zhu, S G. Louie, and M L. Cohen, Phys. Rev. B46, 9829 (1992).
21. M. Mayer, O D. Häberlen, and N. Rösch, Phys. Rev. A54, 4775 (1996).
22. I.-H. Lee and R M. Martin, Phys. Rev. B56, 7197 (1997).
23. M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler, Phys. Rev. B57, 2134 (1998).
24. K. Kokko and M P. Das, J. Phys.: Condens. Matter10, 1285 (1998).
25. D. M. Ceperley and B J. Alder, Phys. Rev. Lett.45, 566 (1980).
26. J. P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
27. N. Troullier and J L. Martins, Phys. Rev. B43, 1993 (1991).
28. S. G. Louie, S. Froyen, and M L. Cohen, Phys. Rev. B26, 1738 (1982).
29. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA50, 697 (1944).
30. Semiconductors, Group IV Elements and III-V Compounds, edited by O. Madelung, Landolt-Börnstein, New Series, Group III, Vol. 17, Pt. a (Springer-Verlag, Berlin, 1991).
31. A. Muñoz and K. Kunc, Phys. Rev. B44, 10 372 (1991).
32. B. J. Min, C T. Chan, and K M. Ho, Phys. Rev. B45, 1159 (1992).
33. P. E. Van Camp, V E. Van Doren, and J T. Devreese, Solid State Commun.81, 23 (1992).
34. M. Palummo, C M. Bertoni, L. Reining, and F. Finocchi, Physica B185, 404 (1993).
35. W. Lu, K. Zhang, and X. Xie, J. Phys. C5, 875 (1993).
36. S. J. Jenkins, G P. Srivastava, and J C. Inkson, J. Phys.: Condens. Matter6, 8781 (1994).
37. V. Fiorentini, M. Methfessel, and M. Scheffler, Phys. Rev. B47, 13 353 (1993).
38. G.-D. Lee, M H. Lee, and J. Ihm, Phys. Rev. B52, 1459 (1995).
39. J. Neugebauer and C. van de Walle, Phys. Rev. B50, 8067 (1994).
40. J. E. Northrup and J. Neugebauer, Phys. Rev. B53, R10 477 (1996).
41. J. Neugebauer, T. Zywietz, M. Scheffler, J E. Northup, and C G. Van de Walle, Phys. Rev. Lett.80, 3097 (1998).
42. G. P. Srivastava, Rep. Prog. Phys.60, 561 (1997).
43. R. C. Weast, Handbook of Chemistry and Physics (Chemical Rubber Company Press, Boca Raton, 1978).
44. B. G. Johnson, P M W. Gill, and J A. Pople, J. Appl. Phys.98, 5612 (1993).
45. M. Körling and J. Häglund, Phys. Rev. B45, 13 293 (1992).
46. A. Garcia, C. Elsässer, J. Zhu, S G. Louie, and M L. Cohen, Phys. Rev. B47, 4150 (1993).
47. W. K. Ford, T. Guo, D L. Lessor, and C B. Duke, Phys. Rev. B42, 8952 (1990).
48. A. C. Ferraz and G P. Srivastava, Surf. Sci.182, 161 (1987).
49. A. Umerski and G P. Srivastava, Phys. Rev. B51, 2334 (1995).
50. G. P. Srivastava, Phys. Rev. B46, 7300 (1992);
51. Phys. Rev. BG P. Srivastava47, 16 616 (1993);
52. G. P. SrivastavaJ. Phys.: Condens. Matter5, 4695 (1993).
53. C. A. Swarts, T C. McGill, and A. Goddard, Surf. Sci.110, 400 (1981).
54. J. E. Jaffe, R. Pandey, and P. Zapol, Phys. Rev. B53, R4209 (1996).
55. P. Zapol, R. Pandey, and J D. Gale, J. Phys.: Condens. Matter9, 9517 (1997).
56. J. L. Alves, J. Hebenstreit, and M. Scheffler, Phys. Rev. B44, 6188 (1991).
57. R. Miotto, G P. Srivastava, and A C. Ferraz (unpublished).
58. T. Strasser, F. Starrost, C. Solterbeck, and W. Schattke, Phys. Rev. B56, 13 326 (1997).