Theoretical Study on Electronic Structure and Li-ion Diffusion Property for LiVPO4F [LiVPO4F电子结构及锂离子扩散特性的理论研究] - 文章详情页

作者：

Zhou, C.-C. (Zhou, C.-C..) | Zhang, F.-P. (Zhang, F.-P..) | Wu, H.-Y. (Wu, H.-Y..) | Zhang, J.-X. (Zhang, J.-X..)

收录：

Scopus PKU CSCD

摘要：

The　lattice　structure,　electronic　structure,　magnetic　property,　insert　voltage　and　the　Li-ion　diffusion　properties　of　LiVPO4F　cathode　material　have　been　investigated　by　first-principle　calculation　method　based　on　the　density-functional　theory.　The　calculational　results　show　that　the　lattice　structure　of　LiVPO4F　remains　stable　during　the　process　of　desorption　of　the　Lithium.　The　percentage　of　volume　change　is　only　3%;　this　can　be　attributed　to　the　stability　of　P-O　covalent　bond.　The　bands　near　Fermi　energy　level　are　mostly　formed　by　V-3d　orbital　electrons　and　the　band　gap　energy　of　LiVPO4F　is　decreased.　The　spin　polarization　phenomenon　is　found　for　both　systems　and　the　magnetic　moment　decreases　after　desorption　of　Lithium.　The　averaged　insert　voltage　of　LiVPO4F　is　4.53　V,　which　is　in　agreement　with　the　experimental　value　of　4.30　V.　The　Li　has　obviously　stronger　diffusion　capability　comparing　with　others　atoms.　©　2017,　Chinese　Ceramic　Society.　All　right　reserved.

关键词：

Diffusion property; Electronic structure; First-principle; Lithium ion battery cathode material; LiVPO4F

作者机构：

[ 1 ] [Zhou, C.-C.]College of Science, Lishui University, Lishui, 323000, China
[ 2 ] [Zhang, F.-P.]Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction, Pingdingshan, 467036, China
[ 3 ] [Zhang, F.-P.]Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, School of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China
[ 4 ] [Wu, H.-Y.]College of Science, Lishui University, Lishui, 323000, China
[ 5 ] [Zhang, J.-X.]Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, School of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China
[ 6 ] [Zhang, J.-X.]Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

通讯作者信息：

[Zhang, F.-P.]Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban ConstructionChina

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