Origin of the multiferroicity in BiMn2O5 from first-principles calculations
文献类型：期刊论文
| 作者 | Zhang, J.1,2; Xu, B.1; Li, X. F.1; Yao, K. L.2,3; Liu, Z. L.2 |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2011-06-01 |
| 卷号 | 323期号:12页码:1599-1605 |
| 关键词 | First principles Born effective charge Electronic structure Berry-phase method |
| ISSN号 | 0304-8853 |
| DOI | 10.1016/j.jmmm.2010.12.040 |
| 通讯作者 | Zhang, J.(zhangjing369@gmail.com) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000288741100002 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104537]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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