Origin of the multiferroicity in BiMn2O5 from first-principles calculations

doi:10.1016/j.jmmm.2010.12.040

IMR OpenIR

	Origin of the multiferroicity in BiMn2O5 from first-principles calculations
	Zhang, J.1,2; Xu, B.1; Li, X. F.1; Yao, K. L.2,3; Liu, Z. L.2
通讯作者	Zhang, J.(zhangjing369@gmail.com)
	2011-06-01
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 BiMn2O5 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 BiMn2O5, 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.
关键词	First principles Born effective charge Electronic structure Berry-phase method
资助者	National Natural Science Foundation of China
DOI	10.1016/j.jmmm.2010.12.040
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[2006CB921605] ; National Natural Science Foundation of China[10947162] ; National Natural Science Foundation of China[10574048] ; National Natural Science Foundation of China[10574047] ; National Natural Science Foundation of China[10774051]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000288741100002
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/104538
专题	中国科学院金属研究所
通讯作者	Zhang, J.
作者单位	1.N China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou 450011, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Zhang, J.,Xu, B.,Li, X. F.,et al. Origin of the multiferroicity in BiMn2O5 from first-principles calculations[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2011,323(12):1599-1605.
APA	Zhang, J.,Xu, B.,Li, X. F.,Yao, K. L.,&Liu, Z. L..(2011).Origin of the multiferroicity in BiMn2O5 from first-principles calculations.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,323(12),1599-1605.
MLA	Zhang, J.,et al."Origin of the multiferroicity in BiMn2O5 from first-principles calculations".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 323.12(2011):1599-1605.