Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 18-25

  Pérez Jiménez, Ángel J ^a   Pérez Jordá, José M ^a   Illas, Francesc ^b  

^a UNIVERSITY OF ALICANTE   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC MATERIALS; APPROXIMATION THEORY; CARRIER CONCENTRATION; CHARGE TRANSFER; CORRELATION METHODS; FUNCTIONS; GROUND STATE; HIGH TEMPERATURE SUPERCONDUCTORS; MAGNETIC PROPERTIES; PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

ELECTRON CORRELATION EFFECTS; MAGNETIC SPIN DENSITY; QUANTUM CHEMISTRY; REPOLARIZATION; THERMOCHEMISTRY; WAVE FUNCTIONS;

SOLID STATE PHYSICS;

EID: 0942277700     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630021     Document Type: Article

References (51)

1. P. Dai, H. A. Mook, S. M. Hayden, G. Aeppli, T. G. Perring, R. D. Hunt, and F. Doǧan, Science 284, 1344 (1999).
2. E. Dernier and S.-C. Zhang, Nature (London) 396, 733 (1998).
3. W. E. Pickett, Rev. Mod. Phys. 61, 433 (1989).
4. A. Svane, Phys. Rev. Lett. 68, 1900 (1992).
5. H. Sawada, Y. Morikawa, K. Terakura, and N. Hamada, Phys. Rev. B 56, 12154 (1997).
6. M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994).
7. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
8. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
9. R. L. Martin and F. Illas, Phys. Rev. Lett. 79, 1539 (1997).
10. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001).
11. T. Bredow and A. R. Gerson, Phys. Rev. B 61, 5194 (2000).
12. I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B 65, 155102 (2002).
13. J. K. Perry, J. Tahir-Kheli, and W. A. Goddard III, Phys. Rev. B 63, 144510 (2001).
14. D. Muñoz, F. Illas, and I. de P. R. Moreira, Phys. Rev. Lett. 84, 1579 (2000).
15. I. de P. R. Moreira and F. Illas, Phys. Rev. B 60, 5179 (1999).
16. I. de P. R. Moreira, F. Illas, C. J. Calzado, J. F. Sanz, J.-P. Malrieu, N. Ben-Amor, and D. Maynau, Phys. Rev. B 59, R6593 (1999).
17. C. J. Calzado and J.-P. Malrieu, Phys. Rev. B 63, 214520 (2001).
18. H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chim. Acta 49, 143 (1978).
19. V. N. Staroverov and E. R. Davidson, Chem. Phys. Lett. 340, 142 (2001).
20. M. Head-Gordon, Chem. Phys. Lett. 372, 508 (2003).
21. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
22. F. Moscardó and E. San-Fabián, Phys. Rev. A 44, 1549 (1991).
23. A. D. Becke, A. Savin, and H. Stoll, Theor. Chim. Acta 91, 147 (1995).
24. K. Takatsuta, T. Fueno, and K. Yamaguchi, Theor. Chim. Acta 48, 175 (1978).
25. K. Takatsuta and T. Fueno, J. Chem. Phys. 69, 661 (1978).
26. V. N. Staroverov and E. R. Davidson, Chem. Phys. Lett. 330, 161 (2000).
27. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
28. L. Hedin, Phys. Rev. 139, A796 (1965).
29. F. Illas, I. de P. R. Moreira, C. de Graaf, O. Castell, and J. Casanovas, Phys. Rev. B 56, 5069 (1997).
30. N. W. Winter and R. M. Pitzer, J. Chem. Phys. 89, 446 (1988).
31. C. Sousa, J. Casanovas, J. Rubio, and F. Illas, J. Comput. Chem. 14, 680 (1993).
32. G. Pacchioni, A. M. Ferrari, A. M. Marquez, and F. Illas, J. Comput. Chem. 18, 617 (1996).
33. I. de P. R. Moreira and F. Illas, Phys. Rev. B 55, 4129 (1997).
34. R. Caballol, O. Castell, F. Illas, I. de P. R. Moreira, and J. P. Malrieu, J. Phys. Chem. A 101, 7860 (1997).
35. F. Illas, I. d. P. R. Moreira, C. de Graaf, and V. Barone, Theor. Chem. Acc. 104, 265 (2000).
36. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
37. J. M. Perez-Jorda, A. D. Becke, and E. San-Fabián, J. Chem. Phys. 100, 6520 (1994).
38. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
39. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
40. F. Illas and R. L. Martin, J. Chem. Phys. 108, 2519 (1998).
41. C. J. Calzado, J. F. Sanz, and J.-P. Malrieu, J. Chem. Phys. 112, 5158 (2000).
42. C. J. Calzado, J. Cabrero, and J.-P. Malrieu, J. Chem. Phys. 116, 2728 (2002).
43. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
44. J. Casanovas, J. Rubio, and F. Illas, Phys. Rev. B 53, 945 (1996).
45. R. Shanker and R. A. Singh, Phys. Rev. B 7, 5000 (1973).
46. M. T. Hutchings and E. J. Samuelsen, Phys. Rev. B 6, 3447 (1972).
47. M. E. Lines, Phys. Rev. 164, 736 (1967).
48. L. J. de Jongh and R. Miedema, Adv. Phys. 23, 1 (1979).
49. G. Aeppli, S. M. Hayden, H. A. Mook, Z. Fisk, S.-W. Cheong, D. Rytz, J. P. Remeika, G. P. Espinosa, and A. S. Cooper, Phys. Rev. Lett. 62, 2052 (1989).
50. K. Yamada, K. Kakurai, Y. Endoh, T. R. Thurston, M. A. Kastner, R. J. Birgeneau, G. Shirane, Y. Hidaka, and T. Murakami, Phys. Rev. B 40, 4557 (1989).
51. B. Kreimer, N. Belk, R. J. Birgeneau, et al. Phys. Rev. B 46, 14034 (1992).