Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations
文献类型：期刊论文
| 作者 | J. Zhang ; B. Xu ; X. F. Li ; K. L. Yao ; Z. L. Liu |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2011 |
| 卷号 | 323期号:12页码:1599-1605 |
| 关键词 | First principles Born effective charge Electronic structure Berry-phase method electric polarization manganites charge |
| ISSN号 | 0304-8853 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30887]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。