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First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal
Xue, YB; Wang, WY; Guo, Y; Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
2018-02-16
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume694Pages:65-69
AbstractWe investigated the atomic and electronic properties of (100) stacking fault (SF) in undoped and La-doped BaSnO3 by first-principles calculations. It was found that 1/2[111] (100) SF is energetically favorable when Ba atoms occupy the interface while 1/2 (100) [101] SF becomes the most stable when the SF interface is occupied by Sn atoms. SF influences the distribution of La dopant and the electric properties of the system. In the presence of SF, electronic states near the Fermi level decrease and the bandgap expands by about 0.6 eV. Our results suggest that SF is one of the possible origins for the performance degradation. (C) 2018 Elsevier B.V. All rights reserved.; We investigated the atomic and electronic properties of (100) stacking fault (SF) in undoped and La-doped BaSnO3 by first-principles calculations. It was found that 1/2[111] (100) SF is energetically favorable when Ba atoms occupy the interface while 1/2 (100) [101] SF becomes the most stable when the SF interface is occupied by Sn atoms. SF influences the distribution of La dopant and the electric properties of the system. In the presence of SF, electronic states near the Fermi level decrease and the bandgap expands by about 0.6 eV. Our results suggest that SF is one of the possible origins for the performance degradation. (C) 2018 Elsevier B.V. All rights reserved.
description.department[xue, yuanbin ; guo, yao] anyang inst technol, dept chem & environm engn, anyang 455000, peoples r china ; [xue, yuanbin] wuhan univ, sch phys & technol, wuhan 430072, hubei, peoples r china ; [xue, yuanbin] south univ sci & technol china, dept phys, shenzhen 518055, peoples r china ; [wang, wenyuan] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china
KeywordTotal-energy Calculations Augmented-wave Method Doped Basno3 Ab-initio Barium Stannate 1st Principles Thin-films Basis-set Perovskite Ceramics
Subject AreaChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China [21302003]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79493
Collection中国科学院金属研究所
Corresponding AuthorGuo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
Recommended Citation
GB/T 7714
Xue, YB,Wang, WY,Guo, Y,et al. First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal[J]. CHEMICAL PHYSICS LETTERS,2018,694:65-69.
APA Xue, YB,Wang, WY,Guo, Y,&Guo, Y .(2018).First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal.CHEMICAL PHYSICS LETTERS,694,65-69.
MLA Xue, YB,et al."First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal".CHEMICAL PHYSICS LETTERS 694(2018):65-69.
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