Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Journal of Chemical Physics

Volumn 119, Issue 15, 2003, Pages 7659-7671

  Cocula, Vincent ^a   Starrost, Frank ^a   Watson, Stuart C ^a   Carter, Emily A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC MATERIALS; CRYSTALS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

PSEUDOPOTENTIALS;

FERROMAGNETIC MATERIALS;

EID: 0242352656     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1609399     Document Type: Article

References (31)

1. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
2. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
3. I. Grinberg, N. J. Ramer, and A. M. Rappe, Phys. Rev. B 63, 201102 (2001).
4. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
5. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
6. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
7. E. G. Moroni, G. Kresse, J. Hafner, and J. Furthmuller, Phys. Rev. B 56, 15 629 (1997).
8. K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 43, 6796 (1991).
9. W. Kohn and L, J. Sham, Phys. Rev. 140, A1133 (1965).
10. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
11. D. Porezag, M. R. Pederson, and A. Y. Liu, Phys. Rev. B 60, 14 132 (1999).
12. D. M. Bylander and L. Kleinman, Phys. Rev. B 50, 1363 (1994).
13. S. C. Watson and E. A. Carter, Phys. Rev. B 58, R13 309 (1998).
14. F. Starrost, H. Kim, S. C. Watson, E. Kaxiras, and E. A. Carter, Phys. Rev. B 64, 235105 (2001).
15. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
16. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
17. M. Teter, Phys. Rev. B 48, 5031 (1993).
18. R. D. King-Smith, M. C. Payne, and J. S. Lin, Phys. Rev. B 44, 13 063 (1991).
19. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
20. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
21. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
23. M. Asato, A. Settels, T. Hoshino, T. Asada, S. Blügel, R. Zeller, and P. H. Dederichs, Phys. Rev. B 60, 5202 (1999).
24. J.-H. Cho and M.-H. Rang, Phys. Rev. B 52, 9159 (1995).
25. J.-H. Cho and M. Scheffler, Phys. Rev. B 53, 10 685 (1996).
26. H. C. Herper, E. Hoffmann, and P. Entel, Phys. Rev. B 60, 3839 (1999).
27. V. L. Moruzzi and P. M. Marcus, Phys. Rev. B 46, 3171 (1992).
28. S. Cottenier, B. D. Vries, J. Meersschaut, and M. Rots, J. Phys.: Condens. Matter 14, 3275 (2002).
29. R. Hafner, D. Spisak, R. Lorenz, and J. Hafner, J. Phys.: Condens. Matter 13, 239 (2001).
30. C. Wang, B. Klein, and H. Krakauer, Phys. Rev. Lett. 54, 1852 (1985).
31. B. Barbiellini, E. Moroni, and T. Jarlborg, J. Phys-.: Condens. Matter 2, 7597 (1990).