Ab initio investigations of Fe2+/Fe3+ bond dimerization and ferroelectricity induced by intermediate site/bond-centered charge ordering in magnetite

Journal of the Physical Society of Japan

Volumn 80, Issue 1, 2011, Pages

  Fukushima, Tetsuya ^a,b   Yamauchi, Kunihiko ^a,b   Picozzi, Silvia ^a  

^a Istituto di Farmacologia Traslazionale   (Italy)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

Charge ordering; Ferroelectricity; Magnetite; Multiferroics

Indexed keywords

EID: 78651305235     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.80.014709     Document Type: Article

References (31)

1. J. Yoshida and S. Iida: J. Phys. Soc. Jpn. 42(1977) 230.
2. E. J. W. Verwey: Nature (London) 144(1939) 327.
3. E. J. W. Verwey and P. W. Haayman: Physica (Amsterdam) 8(1941) 979.
4. P. W. Anderson: Phys. Rev. 102(1956) 1008.
5. A. Yanase and K. Shiratori: J. Phys. Soc. Jpn. 53(1984) 312.
6. A. Yanase and N. Hamada: J. Phys. Soc. Jpn. 68(1999) 1607.
7. H. Uzu and A. Tanaka: J. Phys. Soc. Jpn. 77(2008) 074711.
8. J. Garcia and G. Subias: J. Phys.: Condens. Matter 16(2004) R145.
9. J. P. Wright, P. G. Radaelli, and J. P. Attfield: Phys. Rev. Lett. 87(2001) 266401.
10. M. Alexe, M. Ziese, D. Hesse, P. Esquinazi, K. Yamauchi, T. Fukushima, S. Picozzi, and U. Gosele: Adv. Mater. 21(2009) 4452.
11. For comprehensive reviews, see S. W. Cheong and M. Mostovoy: Nat. Mater. 6(2007) 13;
12. R. Ramesh and N. A. Spaldin: Nat. Mater. 6(2007) 21, and references therein.
13. S. Picozzi and C. Ederer: J. Phys.: Condens. Matter 21(2009) 303201.
14. D. Khomskii: Bull. Am. Phys. Soc. (2007) A 13. 00006;
15. J. van den Brink and D. I. Khomskii: J. Phys.: Condens. Matter 20(2008) 434217.
16. K. Yamauchi, T. Fukushima, and S. Picozzi: Phys. Rev. B 79(2009) 212404.
17. J. P. Wright, J. P. Attfield, and P. G. Radaelli: Phys. Rev. B 66(2002) 214422.
18. H.-T. Jeng, G. Y. Guo, and D. J. Huang: Phys. Rev. B 74(2006) 195115.
19. G. Kresse and J. Furthmuller: Phys. Rev. B 54(1996) 11169.
20. J. P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett. 77(1996) 3865.
21. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Jumphreys, and A. P. Sutton: Phys. Rev. B 57(1998) 1505.
22. J. M. Zuo, J. C. H. Spence, and W. Petuskey: Phys. Rev. B 42(1990) 8451.
23. R. D. King-Smith and D. Vanderbilt: Phys. Rev. B 47(1993) 1651.
24. R. Resta: Rev. Mod. Phys. 66(1994) 899.
25. J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe: Phys. Rev. B 71(2005) 014113.
26. H. Seo, M. Ogata, and H. Fukuyama: Phys. Rev. B 65(2002) 085107.
27. H. Seo, M. Ogata, and H. Fukuyama: Physica B 312(2002) 691.
28. H.-T. Jeng, G. Y. Guo, and D. J. Huang: Phys. Rev. Lett. 93(2004) 156403.
29. G. Giovannetti, S. Kumar, D. Khomskii, S. Picozzi, and J. van den Brink: Phys. Rev. Lett. 103(2009) 156401.
30. G. Giovannetti, S. Kumar, J. van den Brink, and S. Picozzi: Phys. Rev. Lett. 103(2009) 037601.
31. K. Momma and F. Izumi: J. Appl. Crystallogr. 41(2008) 653.