Knowledge Management System of Institute of Theoretical Physics, CAS
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 | |
First-principles study of MgB2 film on the MgO(111) polar surface | |
发表期刊 | PHYSICS LETTERS A |
关键词 | Total-energy Calculations Wave Basis-set Superconductivity |
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. |
2008 | |
ISSN | 0375-9601 |
卷号 | 372期号:10页码:1671-1675 |
学科领域 | Physics |
收录类别 | SCI |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.itp.ac.cn/handle/311006/5563 |
专题 | SCI期刊论文 |
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. |
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