First-principles study of the mixed oxide α-FeCr O3

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 19, 2007, Pages

  Moore, Elaine A ^a  

^a OPEN UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35848950960     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.195107     Document Type: Article

References (37)

1. M. Catti and G. Sandrone, Faraday Discuss. FDISE6 0301-7249 10.1039/a701580a 106, 189 (1997).
2. B. N. Brockhouse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1699098 21, 961 (1953).
3. C. G. Shull, W. A. Strauser, and E. O. Wollan, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.83.333 83, 333 (1951);
4. T. G. Worton, R. M. Brugger, and R. B. Bewman, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(68)90120-0 29, 435 (1968).
5. T. Uozumi, K. Okada, and A. Kotani, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(96)80037-5 78, 103 (1996);
6. A. Fujimori, M. Saeki, N. Kimizuka, M. Taniguchi, and S. Suga, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.7318 34, 7318 (1986);
7. F. Ciccacci, L. Braicovich, E. Puppin, and E. Vescovo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.10444 44, 10444 (1991).
8. T. Uozumi, K. Okada, and A. Kotani, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(96)80037-5 78, 103 (1996);
9. R. Zimmerman, P. Steiner, and S. Hüfner, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(96)80024-7 78, 49 (1996);
10. X. Li, L. Liu, and V. E. Heinrich, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(92)90694-5 84, 1103 (1992).
11. T. Uozumi, K. Okada, A. Kotani, R. Zimmerman, P. Steiner, S. Hüfner, Y. Tezuka, and S. Shin, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(96)03063-0 83, 9 (1997).
12. T. Grygar, P. Bezdička, and E. G. Caspary, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.1392460 146, 3234 (1999);
13. H. E. V. Steinwehr, Z. Kristallogr. ZEKRDZ 0044-2968 125, 377 (1967).
14. T. Grygar, P. Bezdička, J. Dědeček, E. Petrovsky, and O. Schneeweis, Ceramics - Silikáty 47, 32 (2003).
15. K. F. McCarty and D. R. Boehme, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(89)90245-4 79, 19 (1989);
16. G. Busca, G. Ramis, M. del Carmen Prieto, and V. S. Escribano, J. Mater. Chem. JMACEP 0959-9428 3, 665 (1993);
17. M. I. Baraton, G. Busca, M. C. Prieto, G. Ricchiardi, and V. Sanchez Escibano, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1994.1256 112, 9 (1994).
18. M. Catti, G. Sandrone, G. Valerio, and R. Dovesi, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(96)00034-0 57, 1735 (1996);
19. M. Catti, G. Valerio, and R. Dovesi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.7441 51, 7441 (1995).
20. L. M. Sandratskii, M. Uhl, and J. Kübler, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/8/8/009 8, 983 (1996).
21. M. P. J. Punkkinen, K. Kokko, W. Hergert, and I. J. Väryynen, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/11/006 11, 2341 (1999).
22. A. Bandyopadhyay, J. Velev, W. H. Butler, S. K. Sarker, and O. Bengone, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.174429 69, 174429 (2004).
23. A. Y. Dobin, W. Duan, and R. M. Wentzcovitch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.11997 62, 11997 (2000).
24. A. Rohrbach, J. Hafner, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125426 70, 125426 (2004).
25. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00616-9 342, 397 (2001).
26. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993);
27. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 58, 1200 (1980).
28. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
29. J. Velev, A. Bandyopadhyay, W. H. Butler, and S. J. Sarker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.205208 71, 205208 (2005).
30. V. R. Saunders, CRYSTAL2003 User's Manual, University of Torino, Torino, 2003.
31. R. Dovesi, CRYSTAL06 User's Manual, University of Torino, Torino, 2006.
32. X. Feng and N. M. Harrison, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.092402 70, 092402 (2004).
33. F. Cora, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) STBGAG 0081-5993 113, 171 (2004).
34. P. Ugliengo, D. Viterbo, and G. Chiari, Z. Kristallogr. ZEKRDZ 0044-2968 207, 9 (1993);
35. P. Ugliengo, http:www.moldraw.unito.it
36. E. Kren, P. Szabo, and G. Konczos, Phys. Lett. PHLTAM 0031-9163 10.1016/0031-9163(65)90731-6 19, 103 (1965).
37. M. Corliss, J. M. Hastings, R. Nathans, and G. Shirase, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1714118 36, 1099 (1965).