Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations

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	Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations
	J. Zhang; B. Xu; X. F. Li; K. L. Yao; Z. L. Liu
	2011
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	323 期号:12 页码:1599-1605
摘要	Electronic structure, Born effective charges, and spontaneous polarization of multiferroic single crystal BiMn(2)O(5) have been investigated in the framework of density functional theory. The relative stability of the ground state and the origin of multiferroicity for magnetism and ferroelectricity are addressed. The results reveal that the stability of antiferromagnetic (AFM) state is better than the ferromagnetic (FM) and ferrimagnetic configurations. The Born effective charge tensors (Z) have been calculated for this compound using a Berry-phase approach, compared to their nominal ionic values, the Z of Mn atoms show anomalous difference. By investigating the electric structure of BiMn(2)O(5), there exists obviously hybridization between Bi 6s and O 2p states, our calculations indicate that the 6s(2) lone pair on the formally trivalent Bi ion plays an important role in inducing the ferroelectric distortion. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[zhang, j.; xu, b.; li, x. f.] n china univ water resources & elect power, sch math & informat sci, zhengzhou 450011, peoples r china. [zhang, j.; yao, k. l.; liu, z. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhang, j (reprint author), n china univ water resources & elect power, sch math & informat sci, zhengzhou 450011, peoples r china;zhangjing369@gmail.com
关键词	First Principles Born Effective Charge Electronic Structure Berry-phase Method Electric Polarization Manganites Charge
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30887
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Zhang,B. Xu,X. F. Li,et al. Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations[J]. Journal of Magnetism and Magnetic Materials,2011,323(12):1599-1605.
APA	J. Zhang,B. Xu,X. F. Li,K. L. Yao,&Z. L. Liu.(2011).Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations.Journal of Magnetism and Magnetic Materials,323(12),1599-1605.
MLA	J. Zhang,et al."Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations".Journal of Magnetism and Magnetic Materials 323.12(2011):1599-1605.