Spin state of iron in Fe3O4 magnetite and h-Fe3O4

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 15, 2013, Pages

  Bengtson, Amelia ^a,b   Morgan, Dane ^a   Becker, Udo ^b  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84877021651     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.155141     Document Type: Article

References (46)

1. D. J. Dunlop and O. Özdemir, Rock Magnetism: Fundamentals and Frontiers, 1st ed. (Cambridge University Press, Cambridge, 1997).
2. P. E. van Keken, Earth Planet. Sci. Lett. 0012-821X 10.1016/S0012-821X(03)00460-6 215, 323 (2003).
3. D. I. Gough, Earth-Sci. Rev. ESREAV 0012-8252 10.1016/0012-8252(92)90009-I 32, 3 (1992).
4. K. Glazyrin, C. McCammon, L. Dubrovinsky, M. Merlini, K. Schollenbruch, A. Woodland, and M. Hanfland, Am. Mineral. AMMIAY 0003-004X 10.2138/am.2011.3862 97, 128 (2012).
5. J. F. Lin and T. Tsuchiya, Phys. Earth Planet. Inter. PEPIAM 0031-9201 10.1016/j.pepi.2008.01.005 170, 248 (2008).
6. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452288 86, 866 (1987).
7. Y. Ding, D. Haskel, S. G. Ovchinnikov, Y. C. Tseng, Y. S. Orlov, J. C. Lang, and H. K. Mao, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.045508 100, 045508 (2008).
8. C. McCammon, I. Kantor, O. Narygina, J. Rouquette, U. Ponkratz, I. Sergueev, M. Mezouar, V. Prakapenka, and L. Dubrovinsky, Nat. Geosci. 10.1038/ngeo309 1, 684 (2008);
9. Jung-Fu Lin, Heather Watson, Gyorgy Vanko, Esen E. Alp, Vitali B. Prakapenka, Przemek Dera, Viktor V. Struzhkin, Atsushi Kubo, Jiyong Zhao, Catherine McCammon, and William J. Evans, Nat. Geosci. 10.1038/ngeo310 1, 688 (2008).
10. A. Bengtson, J. Li, and D. Morgan, Geophys. Res. Lett. GPRLAJ 0094-8276 10.1029/2009GL038340 36, L15301 (2009);
11. Han Hsu, Koichiro Umemoto, Peter Blaha, and Renata M. Wentzcovitch, Earth Planet. Sci. Lett. EPSLA2 0012-821X 10.1016/j.epsl.2010.02.031 294, 19 (2010).
12. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
13. R. S. Kumar, Y. Zhang, Y. M. Xiao, J. Baker, A. Cornelius, S. Veeramalai, P. Chow, C. F. Chen, and Y. S. Zhao, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3621859 99, 061913 (2011).
14. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458452 92, 508 (1990).
15. James R. Rustad and Qing-Zhu Yin, Nat. Geosci. 1752-0894 10.1038/ngeo546 2, 514 (2009).
16. E. J. W. Verwey, Nature (London) 0028-0836 10.1038/144327b0 144, 327 (1939).
17. M. P. Pasternak, W. M. Xu, G. K. Rozenberg, R. D. Taylor, and R. Jeanloz, J. Phys. Chem. Solids 0022-3697 10.1016/j.jpcs.2003.12.013 65, 1531 (2004).
18. G. K. Rozenberg, Y. Amiel, W. M. Xu, M. P. Pasternak, R. Jeanloz, M. Hanfland, and R. D. Taylor, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.020102 75, 020102 (2007).
19. C. Haavik, S. Stolen, H. Fjellvag, M. Hanfland, and D. Hausermann, Am. Mineral. 85, 514 (2000).
20. Y. W. Fei, D. J. Frost, H. K. Mao, C. T. Prewitt, and D. Hausermann, Am. Mineral. 84, 203 (1999).
21. L. S. Dubrovinsky, N. A. Dubrovinskaia, C. McCammon, G. K. Rozenberg, R. Ahuja, J. M. Osorio-Guillen, V. Dmitriev, H. P. Weber, T. Le Bihan, and B. Johansson, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/15/45/009 15, 7697 (2003).
22. F. Baudelet, S. Pascarelli, O. Mathon, J. P. Itie, A. Polian, and J. C. Chervin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.140412 82, 140412 (2010).
23. G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
24. G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996);
25. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
26. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999);
27. P. E. Blochl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
29. M. J. Wenzel and G. Steinle-Neumann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.214430 75, 214430 (2007).
30. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 1098-0121 10.1103/PhysRevB.52.R5467 52, 5467 (1995).
31. E. Nazarenko, J. E. Lorenzo, Y. Joly, J. L. Hodeau, D. Mannix, and C. Marin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.056403 97, 056403 (2006).
32. J. P. Wright, J. P. Attfield, and P. G. Radaelli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.214422 66, 214422 (2002).
33. M. E. Fleet, Acta Crystallogr. Sec. B ACBCAR 0567-7408 10.1107/S0567740881004597 37, 917 (1981).
34. 4 space groups, other computational methods, the Hubbard U dependence, and computational relaxation choices. See also Refs..
35. P. Piekarz, K. Parlinski, and A. M. Oles, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.156402 97, 156402 (2006).
36. R. G. Burns, Mineralogical Applications of Crystal Field Theory (Cambridge University Press, Cambridge, 1993).
37. A. van de Walle and G. Ceder, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.11 74, 11 (2002).
38. J. Li, V. V. Struzhkin, H. K. Mao, J. F. Shu, R. J. Hemley, Y. W. Fei, B. Mysen, P. Dera, V. Prakapenka, and G. Y. Shen, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0405804101 101, 14027 (2004).
39. A. Bengtson, K. Persson, and D. Morgan, Earth Planet. Sci. Lett. EPSLA2 0012-821X 10.1016/j.epsl.2007.10.049 265, 535 (2008).
40. K. Persson, A. Bengtson, G. Ceder, and D. Morgan, Geophys. Res. Lett. GPRLAJ 0094-8276 10.1029/2006GL026621 33, L16306 (2006).
41. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006).
42. M. Swart, J. Chem. Theory Comput. 10.1021/ct800277a 4, 2057 (2008).
43. T. Kawakami, Y. Tsujimoto, H. Kageyama, X. Q. Chen, C. L. Fu, C. Tassel, A. Kitada, S. Suto, K. Hirama, Y. Sekiya, Y. Makino, T. Okada, T. Yagi, N. Hayashi, K. Yoshimura, S. Nasu, R. Podloucky, and M. Takano, Nat. Chem. 10.1038/nchem.289 1, 371 (2009).
44. A. Bergner, M. Dolg, W. Kuchle, H. Stoll, and H. Preuss, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979300103121 80, 1431 (1993).
45. Nathan Pinney, James D. Kubicki, Derek S. Middlemiss, Clare P. Grey, and Dane Morgan, Chem. Mater. CMATEX 0897-4756 10.1021/cm9023875 21, 5727 (2009).
46. T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, S. de Gironeoli, and J. Tsuchiya, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200666814 243, 2111 (2006).