| Original Articles |
|
|
|
|
Coupling of Magnetization and Structural Distortions in Multiferroic BiFeO3: an Ab Initio Density Functional Theory Study |
| FENG Hong-Jian;LIU Fa-Min |
| School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083 |
|
| Cite this article: |
|
FENG Hong-Jian, LIU Fa-Min 2008 Chin. Phys. Lett. 25 671-674 |
|
|
|
Abstract The coupling between magnetism and structural distortions in BiFeO3(BFO) is investigated using density functional theory by considering the spin--orbit effect. Computational results show that the resulting magnetization M is
rotated by reversal of sense of rotation of the oxygen octahedra in the double cell. The resulting magnetization is determined by the antiferrodistortive (AFD) distortions and ferroelectric (FE) displacements. This work clarifies the previous view that magnetism is only coupled with, and determined by, FE displacements. The excellent ferroelectricity is attributed significantly to the anomaly of Born effective charge of Bi, which is caused by the stereochemically active long pair of Bi 6s.
|
| Keywords:
71.15.Mb
71.20.-b
|
|
|
Received: 09 September 2007
Published: 30 January 2008
|
|
| PACS: |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
|
|
|
|
|
[1] Plumer M L and Walker M B 1982 J. Phys. C: SolidState Phys. 6 68
[2] Folen V J, Rado G T and Stalder E W 1961 Phys. Rev.Lett. 6 607
[3] Frankel R B, Blum N A, Foner S, Freeman A J and SchieberM 1965 Phys. Rev. Lett. 15 958
[4] Hornreich R and Shtrikman S 1967 Phys. Rev. 161 506
[5] Holmes L M and Van Uitert L G 1972 Phys. Rev. B 5 147
[6] Yatom H and Englman R 1969 Phys.Rev. 188 793
[7] Englman R and Yatom H 1969 Phys.Rev. 188 803
[8] Wang J, Neaton J B, Zheng H, Nagarajan V, Ogale S B, LiuB, Viehland D, Vaithyanathan V, Schlom D G, Waghmare U V, Spaldin NA, Rabe K M, Wuttig M and Ramesh R 2003 Science 2991719
[9] Duan C G, Jaswal S S and Tsymbal E Y 2006 Phys.Rev. Lett. 97 047201
[10] Neaton J B, Ederer C, Waghmare U V, Spaldin N A and RabeK M 2005 Phys. Rev. B 71 014113
[11] Baettig P, Ederer C and Spaldin N A 2005 Phys.Rev. B 72 214105
[12] Baroni S, Corso A D, Gironcoli S, Giannozzi P, CavazzoniC, Ballabio G, Scandolo S, Chiarotti G, Focher P, Pasquarello A,Laasonen K, Trave A, Car R, Marzari N and Kokalj Ahttp://www.pwscf.org
[13] Feng H J and Liu F M 2007 Phys. Lett. Adoi:10.1016/j.physleta.2007.10.039
[14] King-Smith R D and Vanderbilt D 1993 Phys. Rev. B 47 1651
[15] Vanderbilt D and King-Smith R D 1994 Phys. Rev. B 48 4442
[16] Resta R 1994 Rev. Mod. Phys. 66 899
[17] Dzyaloshinskii I E 1957 Sov. Phys. JETP 51259
[18] Moriya T 1960 Phys.Rev 120 91
[19] Fukumura H, Harima H, Kisoda K, Tamada M, Noguchi Y andMiyayama M 2007 J. Magn. Magn. Mater. 310 e367
[20] Feng H J and Liu F M 2007 Chin. Phys. (accepted) |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
