Effective single-particle potentials for MnO in light of interatomic magnetic interactions: Existing theories and perspectives

Physical Review B - Condensed Matter and Materials Physics

Volumn 58, Issue 23, 1998, Pages 15496-15507

  Solovyev, I ^a   Terakura, K ^a  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001679149     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.15496     Document Type: Article

References (69)

1. N. Hamada, H. Sawada, and K. Terakura, in Spectroscopy of Mott Insulators and Correlated Metals, edited by A. Fujimori and Y. Tokura (Springer-Verlag, Berlin, 1995), p. 95;
2. W. E. Pickett and D. J. Singh, Phys. Rev. B 53, 1146 (1996).
3. Phys. Rev. BI. Solovyev, N. Hamada, and K. Terakura, 53, 7158 (1996).
4. Phys. Rev. BH. Sawada, Y. Morikawa, K. Terakura, and N. Hamada, 56, 12 154 (1997).
5. F. Freyria Fava, Ph. D’Arco, R. Orlando, and R. Dovesi, J. Phys.: Condens. Matter 9, 489 (1997).
6. D. D. Sarma, N. Shanthi, S. R. Barman, N. Hamada, H. Sawada, and K. Terakura, Phys. Rev. Lett. 75, 1126 (1995).
7. K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B 30, 4734 (1984).
8. T. Oguchi, K. Terakura, and A. R. Williams, Phys. Rev. B 28, 6443 (1983).
9. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990).
10. Z. Szotek, W. M. Temmerman, and H. Winter, Phys. Rev. B 47, 4029 (1993).
11. Phys. Rev. BM. Arai and T. Fujiwara, 51, 1477 (1995).
12. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).
13. T. Kotani and H. Akai, Phys. Rev. B 54, 16 502 (1996).
14. T. Kotani, J. Phys.: Condens. Matter 10, 9241 (1998).
15. S. Massidda, A. Continenza, M. Posternak, and A. Baldereschi, Phys. Rev. Lett. 74, 2323 (1995).
16. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt, and E. Aprá, Phys. Rev. B 50, 5041 (1994).
17. A. Fujimori, N. Kimizuka, T. Akahane, T. Chiba, S. Kimura, F. Minami, K. Siratori, M. Taniguchi, S. Ogawa, and S. Suga, Phys. Rev. B 42, 7580 (1990).
18. J. van Elp, R. H. Potze, H. Eskes, R. Berger, and G. A. Sawatzky, Phys. Rev. B 44, 1530 (1991).
19. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998).
20. The idea of obtaining the correct ground-state properties of the transition-metal oxides on the level of DFT calculations without proper insulating Mott-Hubbard/charge-transfer behavior was advocated by M. R. Norman in the series of publications: Phys. Rev. Lett. 64, 1162 (1990).
21. Phys. Rev. Lett.M. R. Norman64, 2466(E) (1990).
22. M. R. NormanPhys. Rev. B 44, 1364 (1991).
23. B. Brandow, Adv. Phys. 26, 651 (1977).
24. A. K. Cheetham and D. A. O. Hope, Phys. Rev. B 27, 6964 (1984).
25. B. E. F. Fender, A. J. Jacobson, and F. A. Wegwood, J. Chem. Phys. 48, 990 (1968).
26. O. Gunnarsson, J. Phys. F 6, 587 (1976).
27. M. Kohgi, Y. Ishikawa, and Y. Endoh, Solid State Commun. 11, 391 (1972).
28. G. Pepy, J. Phys. Chem. Solids 35, 433 (1974).
29. S. H. Vosko and J. P. Perdew, Can. J. Phys. 53, 1385 (1975).
30. J. F. Janak, Phys. Rev. B 16, 255 (1977).
31. Phys. Rev. BH. Wendel and R. M. Martin, 19, 5251 (1979).
32. Phys. Rev. BW. M. C. Foulkes and R. Haydoc, 39, 12 520 (1989).
33. G. Vignale and M. Rasolt, Phys. Rev. Lett. 59, 2360 (1987).
34. G. VignaleM. RasoltPhys. Rev. B 37, 10 685 (1988).
35. M. Rasolt and G. Vignale, Phys. Rev. Lett. 65, 1498 (1990).
36. A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov, J. Magn. Magn. Mater. 67, 65 (1987).
37. V. P. Antropov, M. I. Katsnelson, B. N. Harmon, M. van Schilfgaarde, and D. Kusnezov, Phys. Rev. B 54, 1019 (1996).
38. M. Uhl and J. Kübler, Phys. Rev. Lett. 77, 334 (1996).
39. Phys. Rev. Lett.R. F. Sabiryanov and S. S. Jaswal, 79, 155 (1997).
40. N. M. Rosengaard and B. Johansson, Phys. Rev. B 55, 14 975 (1997).
41. S. V. Halilov, H. Eschrig, A. Y. Perlov, and P. M. Oppeneer, Phys. Rev. B 58, 293 (1998).
42. As recent reviews on the Kohn-Sham density functional theory: R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
43. A. D. Becke, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 1022.
44. O. Gunnarsson, O. Jepsen, and O. K. Andersen, Phys. Rev. B 27, 7144 (1983).
45. O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
46. H. L. Skriver, The LMTO Method (Springer, Berlin, 1984).
47. M. E. Lines and E. D. Jones, Phys. Rev. 139, A1313 (1965).
48. J. Zaanen and G. A. Sawatzky, Can. J. Phys. 65, 1262 (1987).
49. The good aspect of MnO is the existence of two magnetic interactions (Formula presented) and (Formula presented) which are of the same order of magnitude and, at the same time, of the different physical origin. Unfortunately, such a behavior is not a general feature for many antiferromagnetic Ni- and Cu-based perovkites (Formula presented) etc.), which also attracted considerable attention during recent years [e.g., R. L. Martin and F. Illas, Phys. Rev. Lett. 79, 1539 (1997)].
50. The interatomic magnetic interactions in such compounds are quite often restricted only by the nearest-neighbor (Formula presented) superexchange and, therefore, the one-to-one correspondence between the electronic structure and the interatomic magnetic interactions is violated: a variety of combinations of the parameters (Formula presented) can yield the same superexchange (Ref. 31). Thus, these are less interesting examples for the purposes of our work. Another interesting example where one might try to find a unambiguous connection between the electronic structure and the interatomic magnetic interactions is (Formula presented) [E. J. Samuelsen, M. T. Hutchings, and G. Shirane, Physica (Amsterdam) 48, 13 (1970)].
51. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
52. L. M. Sandratskii, Phys. Status Solidi B 136, 167 (1986).
53. O. N. Mryasov, A. I. Liechtenstein, L. M. Sandratskii, and V. A. Gubanov, J. Phys.: Condens. Matter 3, 7683 (1991).
54. P. W. Anderson, in Solid State Physics, edited by F. Zeitz and D. Turnbull (Academic, New York, 1963), Vol. 14, p. 99.
55. Note, however, that the band gap is larger than the 3.6-3.8 eV suggested by the photoconductivity measurements by R. N. Iskendorov, I. A. Drabkin, L. T. Emel’yanova, and Ya. M. Ksendzov, Fiz. Tverd. Tela (Leningrad) 10, 2573 (1968) [Sov. Phys. Solid State 10, 2031 (1969)]. We believe that the reason is in the incorrect position of the unoccupied free-electron-like parabolic band around the (Formula presented) point in the ASA.
56. It is known that for the transition metal oxides GGA corrects substantially the LSDA equilibrium volume and bulk moduli (even with a certain tendency to overcorrect), but only slightly retouches the band-gap problem [P. Dufek, P. Plaha, V. Sliwko, and K. Schwarz, Phys. Rev. B 49, 10 170 (1994).
57. R. E. Cohen, I. I. Mazin, and D. G. Isaak, Science 275, 654 (1997)].
58. Z. Fang, K. Terakura, H. Sawada, T. Miyazaki, and I. Solovyev, Phys. Rev. Lett. 81, 1027 (1998); Z. Fang, I. V. Solovyev, H. Sawada, and K. Terakura, Phys. Rev. B (to be published December 15 1998).
59. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
60. T. Grabo and E. K. U. Gross, Int. J. Quantum Chem. 64, 95 (1997).
61. L. Nordström and D. J. Singh, Phys. Rev. Lett. 76, 4420 (1996).
62. Phys. Rev. Lett.Q. Niu and L. Kleinman, 80, 2205 (1998).
63. Phys. Rev. Lett.T. Oda, A. Pasquarello, and R. Car, 80, 3622 (1998).
64. The problem of rigorous connection between spin- and current-density functional theories was discussed by K. Capelle and E. K. U. Gross, Phys. Rev. Lett. 78, 1872 (1997).
65. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B 50, 16 861 (1994).
66. I. V. Solovyev, A. I. Liechtenstein, and K. Terakura, Phys. Rev. Lett. 80, 5758 (1998).
67. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995).
68. For example, it is know that the particle-particle scattering underlying the Kanamori’s t-matrix approach [J. Kanamori, Prog. Theor. Phys. 30, 275 (1963)] can break the spin and orbital symmetry of unrenormalized Hartree-Fock interactions (Formula presented)[M. M. Steiner and J. W. Wilkins (unpublished)].
69. A. J. Millis, Phys. Rev. B 55, 6405 (1997).