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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
Corresponding AuthorZhang, J.(zhangjing369@gmail.com)
2011-06-01
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume323Issue:12Pages:1599-1605
AbstractElectronic 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.
KeywordFirst principles Born effective charge Electronic structure Berry-phase method
Funding OrganizationNational Natural Science Foundation of China
DOI10.1016/j.jmmm.2010.12.040
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000288741100002
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104538
Collection中国科学院金属研究所
Corresponding AuthorZhang, J.
Affiliation1.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
Recommended Citation
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.
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