Electronic structure study of double perovskites (formula presented) and (formula presented) (formula presented) by LSDA and (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 12, 2001, Pages

  Wu, Hua ^a  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038957817     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.125126     Document Type: Article

References (27)

1. K.-I. Kobayashi, T. Kimura, H. Sawada, K. Terakura, and Y. Tokura, Nature (London)395, 677 (1998).
2. K.-I. Kobayashi, T. Kimura, Y. Tomioka, H. Sawada, K. Terakura, and Y. Tokura, Phys. Rev. B59, 11 159 (1999).
3. M T. Anderson, K B. Greenwood, G A. Taylor, and K R. Poeppelmeier, Prog. Solid State Chem.22, 197 (1993).
4. W E. Pickett and D J. Singh, Phys. Rev. B53, 1146 (1996), and references therein.
5. C. Zener, Phys. Rev.82, 403 (1951).
6. A J. Millis, P B. Littlewood, and B I. Shraiman, Phys. Rev. Lett.74, 5144 (1995).
7. G.-m. Zhao, Phys. Rev. B62, 11 639 (2000).
8. Y. Moritomo, Sh. Xu, A. Machida, T. Akimoto, E. Nishibori, M. Takata, and M. Sakata, Phys. Rev. B61, R7827 (2000).
9. Y. Moritomo, Sh. Xu, T. Akimoto, A. Machida, N. Hamada, K. Ohoyama, E. Nishibori, M. Takata, and M. Sakata, Phys. Rev. B62, 14 224 (2000).
10. Z. Fang, K. Terakura, and J. Kanamori, Phys. Rev. B63, 180407(R) (2001).
11. J. Gopalakrishnan, A. Chattopadhyay, S B. Ogale, T. Venkatesan, R L. Greene, A J. Millis, K. Ramesha, B. Hannoyer, and G. Marest, Phys. Rev. B62, 9538 (2000).
12. P. Hohenberg and W. Kohn, Phys. Rev.136, B864 (1964);
13. W. Kohn and L J. Sham, Phys. Rev.140, A1133 (1965).
14. M. Itoh, I. Ohta, and Y. Inaguma, Mater. Sci. Eng., B41, 55 (1996).
15. H. Wu, M C. Qian, and Q Q. Zheng, J. Phys.: Condens. Matter11, 209 (1999).
16. V I. Anisimov, J. Zaanen, and O K. Andersen, Phys. Rev. B44, 943 (1991);
17. Phys. Rev. BPan Wei and Zheng Qing Qi, 49, 10 864 (1994).
18. U. von Barth and L. Hedin, J. Phys. C5, 1629 (1972).
19. W E. Pickett, S C. Erwin, and E C. Ethridge, Phys. Rev. B58, 1201 (1998).
20. D D. Sarma, P. Mahadevan, T. Saha-Dasgupta, S. Ray, and A. Kumar, Phys. Rev. Lett.85, 2549 (2000).
21. R S. Mulliken, J. Chem. Phys.23, 1833 (1955).
22. A E. Bocquet, T. Mizokawa, K. Morikawa, A. Fujimori, S R. Barman, K. Maiti, D D. Sarma, Y. Tokura, and M. Onoda, Phys. Rev. B53, 1161 (1996).
23. H. Wu and Q Q. Zheng, Phys. Rev. B59, 15 027 (1999).
24. Y. Tomioka, T. Okuda, Y. Okimoto, R. Kumai, K.-I. Kobayashi, and Y. Tokura, Phys. Rev. B61, 422 (2000).
25. R D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr.32, 751 (1976).
26. In the (formula presented) calculation, the hybridization with the almost full-filled up-spin Cr (formula presented) orbitals induces a finite positive Mo spin, which partly counteracts the large negative Mo spin caused by the down-spin Mo (formula presented) orbitals. The Mo (formula presented) electrons are less itinerant in (formula presented) than in SFMO, which is also indicated by comparison of the down-spin Mo (formula presented) bandwidths as seen in Fig. 33.
27. P W. Anderson, Phys. Rev.115, 2 (1959).