First-principles study of MgB2 film on the MgO(111) polar surface

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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
ISSN	0375-9601
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
URL	查看原文
收录类别	SCI
WOS记录号	WOS:000254033900022
引用统计	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.

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