Ab initio calculations of magnetic properties of Fe16N2 - 文章详情页

作者：

Li, Dan (Li, Dan.) | Gu, Yousong (Gu, Yousong.) | Nie, Zuoren (Nie, Zuoren.) (学者：聂祚仁) | Wang, Bo (Wang, Bo.) (学者：王波) | Yan, Hui (Yan, Hui.)

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EI Scopus

摘要：

Pseudo-potential　and　plane　wave　basis-set　under　the　framework　of　density　functional　theory　have　been　employed　to　study　the　electronic　and　magnetic　properties　of　Fe16N2,　and　to　have　an　insight　look　on　the　subject　of　giant　magnetic　moments　reported　in　Fe16N2　After　geometrical　optimization,　band　structures　and　densities　of　states　have　been　evaluated　together　with　the　atom　resolved　band　populations　and　magnetic　moments.　In　this　paper,　we　report　a　theoretical　effort　to　look　into　the　various　aspects　of　the　magnetic　properties　of　Fe16N2,　including　volume　effect　and　distortion　effect.

关键词：

Nitrides Iron compounds Magnetic properties Magnetic moments Electronic properties

作者机构：

[ 1 ] [Li, Dan]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
[ 2 ] [Gu, Yousong]Department of Material Physics Chemistry, University of Science and Technology Beijing, Beijing 100083, China
[ 3 ] [Nie, Zuoren]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
[ 4 ] [Wang, Bo]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
[ 5 ] [Yan, Hui]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China

通讯作者信息：

电子邮件地址：

lidan05@bjut.edu.cn

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