Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2 O5

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 11, 2009, Pages

  Spiel, Christian ^a   Blaha, Peter ^a   Schwarz, Karlheinz ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 65249174530     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.115123     Document Type: Article

References (33)

1. M. Robin and P. Day, Adv. Inorg. Chem. Radiochem. 10, 247 (1968).
2. E. Verwey, Nature (London) 144, 327 (1939). 10.1038/144327b0
3. F. Walz, J. Phys.: Condens. Matter 14, R285 (2002). 10.1088/0953-8984/14/ 12/203
4. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
5. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
6. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an augmented plane wave+local orbitals program for calculating crystal properties, Techn. Universität Wien, Getreidemarkt 9/156 A, 1060 Wien, Austria, 2001.
7. P. Woodward and P. Karen, Inorg. Chem. 42, 1121 (2003). 10.1021/ic026022z
8. J. Lindén, P. Karen, A. Kjekshus, J. Miettinen, T. Pietari, and M. Karppinen, Phys. Rev. B 60, 15251 (1999). 10.1103/PhysRevB.60.15251
9. P. Karen, P. M. Woodward, J. Lindén, T. Vogt, A. Studer, and P. Fischer, Phys. Rev. B 64, 214405 (2001). 10.1103/PhysRevB.64.214405
10. J. Lindén, P. Karen, H. Yamauchi, and M. Karppinen, Hyperfine Interact. 156-157, 321 (2004). 10.1023/B:HYPE.0000043248.99004.65
11. X. Hao, Y. Xu, M. Lv, D. Zhou, Z. Wu, and J. Meng, Inorg. Chem. 47, 4734 (2008). 10.1021/ic800060c
12. K. Schwarz and P. Blaha, Comput. Mater. Sci. 28, 259 (2003). 10.1016/S0927-0256(03)00112-5
13. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
15. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
16. V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991). 10.1103/PhysRevB.43.7570
17. G. K. H. Madsen and P. Novák, Europhys. Lett. 69, 777 (2005). 10.1209/epl/i2004-10416-x
18. P. W. Anderson, Phys. Rev. 102, 1008 (1956). 10.1103/PhysRev.102.1008
19. J. B. Goodenough, Phys. Rev. 100, 564 (1955). 10.1103/PhysRev.100.564
20. E. O. Wollan and W. C. Koehler, Phys. Rev. 100, 545 (1955). 10.1103/PhysRev.100.545
21. M. J. Ruiz-Aragón, E. Morán, U. Amador, J. L. Martínez, N. H. Andersen, and H. Ehrenberg, Phys. Rev. B 58, 6291 (1998). 10.1103/PhysRevB.58.6291
22. J. Lindén, P. Karen, J. Nakamura, M. Karppinen, and H. Yamauchi, Phys. Rev. B 73, 064415 (2006). 10.1103/PhysRevB.73.064415
23. E. Goering, S. Gold, M. Lafkioti, and G. Schütz, Europhys. Lett. 73, 97 (2006). 10.1209/epl/i2005-10359-8
24. D. J. Huang, C. F. Chang, H.-T. Jeng, G. Y. Guo, H.-J. Lin, W. B. Wu, H. C. Ku, A. Fujimori, Y. Takahashi, and C. T. Chen, Phys. Rev. Lett. 93, 077204 (2004). 10.1103/PhysRevLett.93.077204
25. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1994).
26. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999). 10.1016/S1093- 3263(99)00028-5
27. U. D. Wdowik and K. Ruebenbauer, Phys. Rev. B 76, 155118 (2007). 10.1103/PhysRevB.76.155118
28. K. J. Duff, Phys. Rev. B 9, 66 (1974). 10.1103/PhysRevB.9.66
29. P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett. 75, 3545 (1995). 10.1103/PhysRevLett.75.3545
30. H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz, Phys. Rev. B 57, 14690 (1998). 10.1103/PhysRevB.57.14690
31. S. Chang, P. Karen, M. P. Hehlen, F. R. Trouw, and R. J. McQueeney, Phys. Rev. Lett. 99, 037202 (2007). 10.1103/PhysRevLett.99.037202
32. P. Novak and J. Rusz, Phys. Rev. B 71, 184433 (2005). 10.1103/PhysRevB.71.184433
33. R. Vidya, P. Ravindran, K. Knizek, A. Kjekshus, and H. Fjellvag, Inorg. Chem. 47, 6608 (2008). 10.1021/ic702025c