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.
刊名	CHEMICAL PHYSICS LETTERS
	2018-02-16
卷号	694 页码:65-69
关键词	Total-energy Calculations Augmented-wave Method Doped Basno3 Ab-initio Barium Stannate 1st Principles Thin-films Basis-set Perovskite Ceramics
ISSN号	0009-2614
英文摘要	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.
学科主题	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
资助机构	National Natural Science Foundation of China [21302003]
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79493]
专题	金属研究所_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.