Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion
文献类型：期刊论文
| 作者 | Y. L. Li ; K. L. Yao ; Z. L. Liu |
| 刊名 | Surface Science
 |
| 出版日期 | 2007 |
| 卷号 | 601期号:3页码:876-882 |
| 关键词 | density functional theory surface electron density of states magnetic properties 1st-principles |
| ISSN号 | 0039-6028 |
| 中文摘要 | Six surface models for the Fe3O4(110) surface were studied using the density functional theory (DFT), namely the AB-terminated surface (AB model), the AB-terminated with Fe-A vacancy (AB-Fe-A vac model), the AB-terminated with Fe-B vacancy (AB-Fe-B vac model), the B-terminated surface (B model), the B-terminated surface with Fe-B vacancy (B-Fe-B vac model), and the B-terminated surface with O vacancy (B-O vac model). Here, A and B denoted the Fe cations in tetrahedrally (Fe-A) and octahedrally (Fe-B) coordinated interstices. The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other surface models. The half-metallic property remains in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-Fe-A vac, AB-Fe-B vac, B and the B-Fe-B vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33666]  |
| 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 | Y. L. Li,K. L. Yao,Z. L. Liu. Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion[J]. Surface Science,2007,601(3):876-882. |
| APA | Y. L. Li,K. L. Yao,&Z. L. Liu.(2007).Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion.Surface Science,601(3),876-882. |
| MLA | Y. L. Li,et al."Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion".Surface Science 601.3(2007):876-882. |
入库方式： OAI收割
来源：金属研究所
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