Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu ; D. H. Zhang |
| 刊名 | Physics Letters A
 |
| 出版日期 | 2009 |
| 卷号 | 373期号:27-28页码:2374-2381 |
| 关键词 | Multiferroic materials Surface DFT Electronic structure ferroelectricity srtio3(100) relaxation principles crystal spectra domains |
| ISSN号 | 0375-9601 |
| 中文摘要 | The structural and electronic properties of R3c phase BiFeO(3) (111) surface were calculated by the full-potential augmented plane wave method within the LSDA + U. It is found that the (111)-Bi/O(3)/Feterminated surface is more stable than the O- and Fe-terminated surfaces at the O-poor environment, and (111)-O(3)/Fe/Bi-terminated surface is more stable than the Bi- and Fe-terminated surfaces at the O-rich environment. Indeed, the (111)-Fe/Bi/O(3)-terminated surface cannot be stabilized, after relaxation it will turn to the Bi-terminated surface. The density of states (DOS) of the relaxed BiFeO(3) (111) surface were calculated and compared with that of the bulk BiFeO(3). The ground-state electronic property of ferroelectric BiFeO(3) is found to be insulating and antiferromagnetic, but the BiFeO(3) (111) surface all have metallic properties, and the Fe magnetic moments are coupled ferromagnetically (F) within the pseudocubic (111) planes and antiferromagnetically (AF) between adjacent planes. (C) 2009 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/321006/32633]  |
| 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 | L. Zhu,K. L. Yao,Z. L. Liu,et al. Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations[J]. Physics Letters A,2009,373(27-28):2374-2381. |
| APA | L. Zhu,K. L. Yao,Z. L. Liu,&D. H. Zhang.(2009).Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations.Physics Letters A,373(27-28),2374-2381. |
| MLA | L. Zhu,et al."Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations".Physics Letters A 373.27-28(2009):2374-2381. |
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。