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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
Source PublicationPHYSICS LETTERS A
KeywordTotal-energy Calculations Wave Basis-set Superconductivity
AbstractFirst-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
ISSN0375-9601
Volume372Issue:10Pages:1671-1675
Subject AreaPhysics
Indexed BySCI
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Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/5563
Collection理论物理所科研产出_SCI论文
Corresponding AuthorYan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
Recommended Citation
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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