First-principles study of the composition, structure, and stability of the FeO(111) surface
文献类型：期刊论文
| 作者 | Y. L. Li ; K. L. Yao ; Z. L. Liu ; G. Y. Gao |
| 刊名 | Physical Review B
 |
| 出版日期 | 2005 |
| 卷号 | 72期号:15 |
| 关键词 | high-pressure insulating gap feo interfaces adhesion oxides systems pt(111) phase |
| ISSN号 | 1098-0121 |
| 中文摘要 | We performed systematic full-potential density functional theory studies on all possible (1x1) terminations of the low-index surface (111) of FeO with NaCl (B1) phase and inverse NiAs (iB8) phase, respectively. Applying the concept of first-principles atomistic thermodynamics, we analyze the composition, structure, and stability of the FeO (111) orientation in equilibrium with an arbitrary oxygen environment. The density of states (DOS) of the relaxed FeO (111) surface with B1 structure and inverse B8 (iB8) structure within the studied subset of (1x1) geometries were calculated and compared with the DOS of the bulk FeO with the two structures. The calculations reveal that the (111) surfaces of FeO(B1)-Fe and FeO(B1)-O have metallic and ferromagnetic properties, and they are different from those of the bulk of FeO (B1). While the (111) surfaces of FeO(iB8)-Fe and FeO(iB8)-O show semiconducting and antiferromagnetic properties similar to those of the bulk of FeO(iB8). |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34917]  |
| 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,et al. First-principles study of the composition, structure, and stability of the FeO(111) surface[J]. Physical Review B,2005,72(15). |
| APA | Y. L. Li,K. L. Yao,Z. L. Liu,&G. Y. Gao.(2005).First-principles study of the composition, structure, and stability of the FeO(111) surface.Physical Review B,72(15). |
| MLA | Y. L. Li,et al."First-principles study of the composition, structure, and stability of the FeO(111) surface".Physical Review B 72.15(2005). |
入库方式： OAI收割
来源：金属研究所
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