IMR OpenIR
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
ISSN0009-2614
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
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Xue, YB]的文章
[Wang, WY]的文章
[Guo, Y]的文章
百度学术
百度学术中相似的文章
[Xue, YB]的文章
[Wang, WY]的文章
[Guo, Y]的文章
必应学术
必应学术中相似的文章
[Xue, YB]的文章
[Wang, WY]的文章
[Guo, Y]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。