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First-principles study of MgB2 film on the MgO(111) polar surface
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
发表期刊PHYSICS LETTERS A
ISSN0375-9601
卷号372期号:10页码:1671-1675
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.
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
关键词Total-energy Calculations Wave Basis-set Superconductivity
学科领域Physics
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收录类别SCI
WOS记录号WOS:000254033900022
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5563
专题理论物理所SCI论文
通讯作者Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
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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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