Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. III. Cluster models of three-dimensional KNiF3 solid

Journal of Chemical Physics

Volumn 121, Issue 5, 2004, Pages 2199-2207

  Onishi, Taku ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CRYSTAL LATTICES; ELECTRIC DISTORTION; FERROMAGNETIC MATERIALS; FLUORINE; MAGNETIC PROPERTIES; NEGATIVE IONS; NICKEL COMPOUNDS; PEROVSKITE; PHYSICAL PROPERTIES; POLARIZATION; RARE EARTH COMPOUNDS;

COUNTER CATIONS; MAGNETIC STRUCTURE; POINT CHARGES; SPIN-POLARIZED HYBRID-DENSITY FUNCTIONAL THEORY (HUDFT);

POTASSIUM COMPOUNDS;

EID: 4043112625     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1766294     Document Type: Article

References (61)

1. J. G. Bedonorz and K. A. Müller, Z. Phys. B 64, 189 (1986).
2. K. Yamaguchi, Y. Takahara, T. Fueno, and K. Nasu, Jpn. J. Appl. Phys. 27, L1362 (1987).
3. M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod, Phys. 70, 1039 (1998).
4. T. Onishi, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yoshioka, and K. Yamaguchi, Polyhedron 20, 1177 (2001).
5. T. Siegrist, S. M. Zahurak, D. W. Murphy, and R. S. Roth, Nature (London) 334, 231 (1988).
6. X. M. Xie, C. Hatterer, V. Mairet et al., Appl. Phys. Lett. 67, 1671 (1995).
7. M. G. Smith, A. Manthiram, J. Zhou, J. B. Goodenough, and J. T. Market, Nature (London) 351, 549 (1991).
8. T. Onishi, Y. Takano, D. Yamaki, and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 379, 507 (2002).
9. G. Jonker and J. V. Santen, Physica (Amsterdam) 16, 337 (1950).
10. S. Jin, T. H. Tiefel, M. McCormack, R. A. Fastnacht, R. Ramesh, and L. H. Chen, Science 264, 413 (1994).
11. Y. Tokura, Y. Tomioka, H. Kuwahara, A. Akimitsu, Y. Morimoto, and M. Kumai, J. Appl. Phys. 79, 5288 (1996).
12. J. M. D. Coey, M. Viret, and S. von Molnár, Adv. Phys. 48, 167 (1999).
13. T. Onishi, Y. Takano, Y. Kitagawa, Y. Yoshioka, and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 376, 335 (2002).
14. Principles and Applications of Ferroelectrics and Related Materials, edited by M. E. Lines and A. M. Glass (Clarendon, Oxford, 1979).
15. R. E. Cohen, Nature (London) 358, 136 (1996).
16. E. Legrand and R. Plumier, Phys. Status Solidi 2, 317 (1962).
17. E. Legrand and R. Plumier, J. Phys. A 23, 474 (1962).
18. R. J. Birgeneau, H. J. Guggenheim, and G. Shirane, Phys. Rev. Lett. 22, 720 (1969).
19. R. J. Birgeneau, H. J. Guggenheim, and G. Shirane, Phys. Rev. B 1, 2211 (1970).
20. H. W. de Wijn, L. R. Walker, and R. E. Walstedt, Phys. Rev. B 8, 285 (1973).
21. L. J. de Jongh and A. R. Miedema, Adv. Phys. 23, 1 (1974).
22. A. Okazaki and Y. Suemune, J. Phys. Soc. Jpn. 16, 176 (1961).
23. V. Scatturin, L. Corliss, N. Elliott, and J. Hastings, Acta Crystallogr. 14, 19 (1961).
24. Y. Yamaguchi and N. Sakamoto, J. Phys. Soc. Jpn. 27, 1444 (1969).
25. S. R. Chinn, H. J. Zeiger, and J. R. O'Connor, Phys. Rev. B 3, 1709 (1971).
26. I. Yamada, J. Phys. Soc. Jpn. 28, 1585 (1970).
27. I. Yamada, J. Phys. Soc. Jpn. 33, 979 (1972).
28. Y. Ito and J. Akimitsu, J. Phys. Soc. Jpn. 40, 1333 (1976).
29. T. Onishi and K. Yamaguchi, J. Chem. Phys. (to be published).
30. D. I. Khomskii and K. I. Kugel, Solid State Commun. 13, 763 (1973).
31. A. E. Nikiforov, S. Y. Shashkin, M. L. Levitan, and T. H. Agamalan, Phys. Status Solidi B 118, 419 (1983).
32. T. Onishi, T. Soda, Y. Kitagawa, Y. Takano, D. Yamaki, S. Takamizawa, Y. Yoshioka, and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 343, 133 (2000).
33. T. Onishi, D. Yamaki, K. Yamaguchi, and Y. Takano, J. Chem. Phys. 118, 9747 (2003).
34. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
35. K. Yamaguchi, Chem. Phys. Lett. 33, 330 (1975); ibid. 35, 230 (1975).
36. K. Yamaguchi, Chem. Phys. Lett. 33, 330 (1975); ibid. 35, 230 (1975).
37. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
38. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
39. M. Mitani, Y. Takano, Y. Yoshioka, and K. Yamaguchi, J. Chem. Phys. 111, 1309 (1999).
40. M. Mitani, D. Yamaki, Y. Yoshioka, and K. Yamaguchi, J. Chem. Phys. 111, 2283 (1999).
41. M. Mitani, H. Mori, Y. Takano, D. Yamaki, Y. Yoshioka, and K. Yamaguchi, J. Chem. Phys. 113, 4035 (2000).
42. M. Mitani, D. Yamaki, Y. Takano, Y. Yoshioka, and K. Yamaguchi, J. Chem. Phys. 113, 10486 (2000).
43. F. Illas and R. L. Martin, J. Chem. Phys. 108, 2519 (1998).
44. R. L. Martin and F. Illas, Phys. Rev. Lett. 79, 1539 (1997).
45. Y. Yamaguchi and N. Sakamoto, J. Phys. Soc. Jpn. 27, 1444 (1969).
46. W. Heisenberg, Z. Phys. 38, 411 (1926).
47. E. Ising, Z. Phys. 31, 253 (1925).
48. K. Yamaguchi, in Self-Consistent Field Theory and Applications, edited by R. Carlo and M. Klobukowski (Elsevier, Amsterdam, 1990), p. 727.
49. M. Nishino, Y. Yoshioka, K. Yamaguchi, K. Mashima, K. Tani, and A. Nakamura, J. Phys. Chem. A 101, 705 (1997).
50. K. Yamaguchi, Int. J. Quantum Chem. S14, 269 (1980).
51. J. C. Slater, Phys. Rev. 81, 385 (1951).
52. A. D. Becke, Phys. Rev. A 38, 3098 (1998).
53. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
54. C. Lee, W. Wang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
55. H. Tatewaki and S. Huzinaga, J. Chem. Phys. 71, 4339 (1980).
56. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
57. M. J. Frich, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 94 Gaussian. Inc., Pittsburgh, PA, 1995.
58. The total energy for the spin projected (P) LS state is given under consideration of the magnetic interactions between nearest-neighbors (NNs).
59. M. Filatov and S. Shaik, Chem. Phys. Lett. 304, 429 (1999).
60. P. Saalfrank, M. A. Abdel-Raouf, J. Ladik, and R. F. Wood, Phys. Rev. B 41, 8824 (1990).
61. See AIP document No. E-JCPSA6-121-310428 for electronic files that contain the calculated ab initio energies for the diatomics. This document may be retrieved free of charge from AIP's FTP server (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.