Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations

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	Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations
	N. Li; K. L. Yao; G. Y. Gao; Z. Y. Sun; L. Li
	2011
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	13 期号:20 页码:9418-9424
摘要	Charge, orbital, and spin ordering of multiferroic BiMn(2)O(5) are investigated by the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the WIEN2K package. Both the generalized gradient approximation (GGA) as well as GGA plus the one-site Coulomb interaction (GGA+U) methods are considered for the exchange-correlation energy functional. The obtained results show that BiMn(2)O(5) is found stable in ferrimagnetic state with band gap about 1.23 eV. The results suggest that BiMn(2)O(5) contains two kinds of manganese: the ionicity of Mn1 (Mn(4+)) is + 3.6 with magnetic moment of 2.40 mu B and the ionicity of Mn2 (Mn(3+)) is + 3.4 with magnetic moment of 3.22 mu B. While charge disproportion between Mn1 and Mn2 is small, the difference between e(g) minority occupancies of Mn(3+) and Mn(4+) cations is large. Both these two properties give direct evidence of charge ordering. The analysis of the Born effective charge reveals that the partial ferroelectric polarization (P(ele)) originates from the charge ordering, which is in agreement with a recent work by Brink and Khomskii [J. Phys.: Condens. Matter, 2008, 20, 434217].
部门归属	[li, neng; yao, kailun; gao, guoying; sun, zhaoyu; li, liang] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [li, neng; yao, kailun; gao, guoying; sun, zhaoyu; li, liang] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [yao, kailun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, n (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;lineng0724@163.com klyao@mail.hust.edu.cn
关键词	Transition
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30477
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	N. Li,K. L. Yao,G. Y. Gao,et al. Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations[J]. Physical Chemistry Chemical Physics,2011,13(20):9418-9424.
APA	N. Li,K. L. Yao,G. Y. Gao,Z. Y. Sun,&L. Li.(2011).Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations.Physical Chemistry Chemical Physics,13(20),9418-9424.
MLA	N. Li,et al."Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations".Physical Chemistry Chemical Physics 13.20(2011):9418-9424.