Applications of the generalized-gradient approximation to atoms, clusters, and solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 56, Issue 12, 1997, Pages 7197-7205

  Lee, In Ho ^a   Martin, Richard M ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000032788     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.56.7197     Document Type: Article

References (64)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964).
2. W. Kohn and L. J. Sham, 140, 1133A (1965).
3. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
4. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
5. L. Mitas and R. M. Martin, Phys. Rev. Lett. 72, 2438 (1994).
6. G. D. Mahan and B. E. Sernelius, Phys. Rev. Lett. 62, 2718 (1989).
7. G. E. Engel and W. E. Pickett, Phys. Rev. B 54, 8420 (1996).
8. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
9. J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986).
10. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
11. 34, 7406(E) (1986).
12. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
13. J. P. Perdew, in Electronic Structure of Solids ’91, edited by P. Ziesche and H. Eschrig (Akademie-Verlag, Berlin, 1991).
14. C. S. Wang, B. M. Klein, and H. Krakauer, Phys. Rev. Lett. 54, 1852 (1985).
15. P. Bagno, O. Jepsen, and O. Gunnarsson, Phys. Rev. B 40, 1997 (1989).
16. D. R. Hamann, Phys. Rev. Lett. 76, 660 (1996).
17. B. Barbiellini, E. G. Moroni, and T. Jarlborg, J. Phys.: Condens. Matter 2, 7597 (1990).
18. D. Singh, W. E. Pickett, and H. Krakauer, Phys. Rev. B 43, 11628 (1991).
19. T. C. Leung, C. T. Chan, and B. N. Harmon, Phys. Rev. B 44, 2923 (1991).
20. J. Zhu, X. W. Wang, and S. G. Louie, Phys. Rev. B 45, 8887 (1992).
21. X. J. Kong, C. T. Chan, K. M. Ho, and Y. Y. Ye, Phys. Rev. B 42, 9357 (1990).
22. G. Ortiz and P. Ballone, Phys. Rev. B 43, 6376 (1991).
23. 44, 5881 (1991).
24. G. Ortiz, Phys. Rev. B 45, 11328 (1992).
25. A. Garcia, C. Elsässer, J. Zhu, S. G. Louie, and M. L. Cohen, Phys. Rev. B 46, 9829 (1992).
26. 47, 4150(E) (1993).
27. Y.-M. Juan and E. Kaxiras, Phys. Rev. B 48, 14944 (1993).
28. V. Ozolins and M. Körling, Phys. Rev. B 48, 1804 (1993).
29. C. Filippi, D. J. Singh, and C. J. Umrigar, Phys. Rev. B 50, 14947 (1994).
30. A. Khein, D. J. Singh, and C. J. Umrigar, Phys. Rev. B 51, 4105 (1995).
31. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B 52, 2550 (1995).
32. A. Dal Corso, A. Pasquarello, A. Baldereschi, and R. Car, Phys. Rev. B 53, 1180 (1996).
33. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
34. J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
35. D. R. Hamann, Phys. Rev. B 54, 1568 (1996).
36. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
37. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
38. D. M. Bylander, L. Kleinman, and S. Lee, Phys. Rev. B 42, 1394 (1990).
39. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 16, 1748 (1977).
40. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
41. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
42. 43, 8861 (1991).
43. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
44. G. Lehmann and M. Taut, Phys. Status Solidi 54, 469 (1972).
45. C. Filippi, C. J. Umrigar, and M. Taut, J. Chem. Phys. 100, 1290 (1994).
46. M. T. Carrol, R. F. W. Bader, and S. H. Vosko, J. Phys. B 20, 3599 (1987).
47. CRC Handbook of Chemistry and Physics, 58th ed., edited by R. C. Weast (Chemical Rubber Co., Cleveland, 1977).
48. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
49. K. Raghavachari and V. Logovinsky, Phys. Rev. Lett. 55, 2853 (1985).
50. K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988).
51. J. C. Grossman and L. Mitas, Phys. Rev. Lett. 74, 1323 (1995).
52. R. W. Schmude, Q. Ran, and K. A. Gingerich, J. Chem. Phys. 99, 7998 (1993).
53. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 50, 697 (1944).
54. J. Donohue, in The Structures of the Elements (Krieger, Malabar, FL, 1982).
55. H. J. McSkimin and P. Andreatch, Jr., J. Appl. Phys. 43, 985 (1972).
56. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
57. A. G. Beattie and J. E. Schirber, Phys. Rev. B 1, 1548 (1970).
58. H. J. McSkimin, A. Jayaraman, and P. Andreatch, Jr., J. Appl. Phys. 38, 2362 (1967).
59. J. Z. Hu and I. L. Spain, Solid State Commun. 51, 263 (1984).
60. M. I. McMahon and R. J. Nelmes, Phys. Rev. B 47, 8337 (1993).
61. J. Z. Hu, L. D. Merkle, C. S. Menoni, and I. L. Spain, Phys. Rev. B 34, 4679 (1986).
62. M. T. Yin and M. L. Cohen, Phys. Rev. B 29, 6996 (1984).
63. J. Donohue, The Structures of Elements (Wiley, New York, 1974).
64. L. Brewer (unpublished).