First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal

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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
发表期刊	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
卷号	694 页码:65-69
摘要	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.; 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.
部门归属	[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
关键词	Total-energy Calculations Augmented-wave Method Doped Basno3 Ab-initio Barium Stannate 1st Principles Thin-films Basis-set Perovskite Ceramics
学科领域	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助者	National Natural Science Foundation of China [21302003]
收录类别	SCI
语种	英语
WOS记录号	WOS:000424632900012
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79493
专题	中国科学院金属研究所
通讯作者	Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
推荐引用方式 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.