First-principles study of the stability and the electronic structure of NiO/MgO interface
文献类型：期刊论文
| 作者 | H. M. Huang ; S. J. Luo ; K. L. Yao |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2010 |
| 卷号 | 50期号:1页码:198-202 |
| 关键词 | FP-LAPW Surface energy Interface magnetic anisotropy surface nio adhesion feo coo |
| ISSN号 | 0927-0256 |
| 中文摘要 | First-principles full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory has been performed to study the stability and the electronic structure of NiO/MgO interface. The surface energy, strain energy and the separation energy are calculated and discussed. The results reveal that NiO(0 0 1)/MgO(0 0 1) interface is more stable than NiO(1 1 1)/MgO(1 1 1) interface. Also examined were the electronic structure and the atomic spin magnetic moment of the NiO/MgO interface. It is found that the interface system significantly affects the electronic structure and magnetic properties of the oxide/oxide interface. (C) 2010 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/321006/31169]  |
| 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 | H. M. Huang,S. J. Luo,K. L. Yao. First-principles study of the stability and the electronic structure of NiO/MgO interface[J]. Computational Materials Science,2010,50(1):198-202. |
| APA | H. M. Huang,S. J. Luo,&K. L. Yao.(2010).First-principles study of the stability and the electronic structure of NiO/MgO interface.Computational Materials Science,50(1),198-202. |
| MLA | H. M. Huang,et al."First-principles study of the stability and the electronic structure of NiO/MgO interface".Computational Materials Science 50.1(2010):198-202. |
入库方式： OAI收割
来源：金属研究所
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