First-principles study of the polar (111) surface of Fe3O4
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu |
| 刊名 | Physical Review B
 |
| 出版日期 | 2006 |
| 卷号 | 74期号:3 |
| 关键词 | leed crystallography electronic-structure diffraction transition magnetite |
| ISSN号 | 1098-0121 |
| 中文摘要 | We performed a systematic full-potential density functional theory study with the generalized gradient and local density approximation+U approaches on five possible (1x1) terminations of the low-index polar (111) surface of Fe3O4. Applying the concepts of first-principles thermodynamics, we analyze the composition, the structure, and the stability of the Fe3O4 (111) orientation at equilibrium with an arbitrary oxygen environment. The densities of states of the unrelaxed and relaxed Fe3O4 (111) surfaces were calculated and compared with that of bulk Fe3O4. The calculations reveal that the Fe-oct2-Fe-tet1-O1-terminated surface is energetically favored, showing metallic properties. The Fe-oct1-O2-terminated surface is more active than the other two Fe-terminated surfaces, showing half-metallic properties, similar to bulk Fe3O4. The Fe-tet1-O1-terminated surface, the O-terminated surfaces, and the surfaces with vacancy defects all show metallic properties. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34774]  |
| 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. First-principles study of the polar (111) surface of Fe3O4[J]. Physical Review B,2006,74(3). |
| APA | L. Zhu,K. L. Yao,&Z. L. Liu.(2006).First-principles study of the polar (111) surface of Fe3O4.Physical Review B,74(3). |
| MLA | L. Zhu,et al."First-principles study of the polar (111) surface of Fe3O4".Physical Review B 74.3(2006). |
入库方式： OAI收割
来源：金属研究所
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