Structures and energetics of SrFEO2.875 calculated within the GGA + U framework

Journal of Chemical Theory and Computation

Volumn 5, Issue 10, 2009, Pages 2787-2797

  Huang, Wen Lai ^a   Zhu, Qingshan ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 74049131735     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct900405j     Document Type: Article

References (32)

1. Tsujimoto, Y.; Tassel, C.; Hayashi, N.; Watanabe, T.; Kageyama, H.; Yoshimura, K.; Takano, M.; Ceretti, M.; Ritter, C.; Paulus, W. Nature 2007, 450, 1062-1065
2. Koslowski, T. Phys. Chem. Chem. Phys. 1999, 1, 3017-3023
3. Goodenough, J. B. J. Appl. Phys. 1966, 37, 1415-1422
4. Shein, I. R.; Kozhevnikov, V. L.; Ivanovskii, A. L. J. Phys. Chem. Solids 2006, 67, 1436-1439
5. Wang, L.; Maxisch, T.; Ceder, G. Phys. Rev. B 2006, 73, 195107
6. Jaya, S. M.; Jagadish, R.; Rao, R. S.; Asokamani, R. Phys. Rev. B 1991, 43, 13274-13279
7. Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; Scandolo, S.; Chiarotti, G.; Focher, P.; Pasquarello, A.; Laasonen, K.; Trave, A.; Car, R.; Marzari, N.; Kokalj, A. http://www.quantum-espresso.org (accessed July 10, 2009).
8. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
9. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
10. Marzari, N.; Vanderbilt, D.; de Vita, A.; Payne, M. C. Phys. Rev. Lett. 1999, 82, 3296-3299
11. Shanno, D. F.; Phua, K. -H. Math. Program. 1978, 14, 149-160
12. Blochl, P. E.; Jepsen, O.; Anderson, O. K. Phys. Rev. B 1994, 49, 16223-16233
13. Löwdin, P. -O. J. Chem. Phys. 1950, 18, 365-375
14. Bader, R. F. W.; Beddall, P. M. J. Chem. Phys. 1972, 56, 3320-3329
15. Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354-360
16. Choi, Y.; Mebane, D. S.; Lin, M. C.; Liu, M. Chem. Mater. 2007, 19, 1690-1699
17. Wyckoff, R. W. G. Crystal Structures, 2nd ed.; John Wiley & Sons, Inc.: New York, 1963; Vol. 1, pp 10, 16, 90.
18. Astala, R.; Bristowe, P. D. Comput. Mater. Sci. 2001, 22, 81-86
19. Matar, S. F. Prog. Solid State Chem. 2003, 31, 239-299
20. Kokalj, A. Comput. Mater. Sci. 2003, 28, 155-168 Code available from http://www.xcrysden.org/ (accessed July 10, 2009).
21. Anderson, P. W. Phys. Rev. 1958, 109, 1492-1505
22. Shein, I. R.; Shein, K. I.; Kozhevnikov, V. L.; Ivanovskii, A. L. Phys. Solid State 2005, 47, 2082-2088
23. Pople, J. A.; Gordon, M. H.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622-5629
24. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413-7442
25. Reuter, K.; Scheffler, M. Phys. Rev. B 2001, 65, 035406
26. Di Valentin, C.; Pacchioni, G.; Selloni, A. Chem. Mater. 2005, 17, 6656-6665
27. Kuwabara, A.; Tanaka, I. J. Phys. Chem. B 2004, 108, 9168-9172
28. Hodges, J. P.; Short, S.; Jorgensen, J. D.; Xiong, X.; Dabrowski, B.; Mini, S. M.; Kimball, C. W. J. Solid State Chem. 2000, 151, 190-209
29. Fabris, S.; Vicario, G.; Balducci, G.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2005, 109, 22860-22867
30. Peña, M. A.; Fierro, J. L. G. Chem. Rev. 2001, 101, 1981-2017
31. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
32. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974-12980