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题名: First-principles study of MgB2 film on the MgO(111) polar surface
作者: Zhu, Z. H. ;  Yan, X. H. ;  Guo, Z. H. ;  Yang, Y. R.
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
学科分类: Physics
通讯作者: Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
部门归属: [Zhu, ZH; Yan, XH; Guo, ZH; Yang, YR] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China; [Yan, XH] Chinese Acad Sci, Interdisciplinary Ctr Theoret Studies, Beijing 100080, Peoples R China; [Yan, XH] Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
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.
收录类别: SCI
原文出处: 查看原文
WOS记录号: WOS:000254033900022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/5563
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Recommended Citation:
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.
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