First-principles study of MgB2 film on the MgO(111) polar surface
文献类型：期刊论文
| 作者 | Zhu, Z. H.; Yan, X. H.; Guo, Z. H.; Yang, Y. R.; Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2008 |
| 卷号 | 372期号:10页码:1671-1675 |
| 关键词 | Total-energy Calculations Wave Basis-set Superconductivity |
| ISSN号 | 0375-9601 |
| 英文摘要 | First-principles density functional calculations are applied to study the growth behavior of MgB2(0001) film on MgO(111) polar surface. The surface energy calculations show that under Mg-rich conditions, Mg-terminated MgO(111) is favored, while the O-terminated is more favorable under O-rich conditions. By exploring three typical models, we calculate the interface energy that is examined as a function of the chemical potentials of Mg. It is found that the most stable structure is prefer-red to be Mg-terminated MgO(111)-(1 x 1)-B-Mg-B-structure, where B atom is bonded to Mg atom at a hollow (top) site in interface. (C) 2007 Elsevier B.V. All rights reserved. |
| 学科主题 | Physics |
| URL标识 | 查看原文 |
| WOS记录号 | WOS:000254033900022 |
| 公开日期 | 2012-08-02 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/5563]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 通讯作者 | Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Z. H.,Yan, X. H.,Guo, Z. H.,et al. First-principles study of MgB2 film on the MgO(111) polar surface[J]. PHYSICS LETTERS A,2008,372(10):1671-1675. |
| APA | Zhu, Z. H.,Yan, X. H.,Guo, Z. H.,Yang, Y. R.,&Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China.(2008).First-principles study of MgB2 film on the MgO(111) polar surface.PHYSICS LETTERS A,372(10),1671-1675. |
| MLA | Zhu, Z. H.,et al."First-principles study of MgB2 film on the MgO(111) polar surface".PHYSICS LETTERS A 372.10(2008):1671-1675. |
入库方式： OAI收割
来源：理论物理研究所
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