Role of Ga-doping in iron-gallium alloy clusters

The structural and magnetic properties of Fen-mCam （n = 3 - 6, m = 0 - 2; n = 13, m = 0 - 3） alloy clusters have been studied using density functional theory. The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-ato...

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Published inChinese physics B Vol. 21; no. 2; pp. 461 - 468
Main Author 汤沛哲 刘海涛 朱洁 王山鹰 段文晖
Format Journal Article
LanguageEnglish
Published 01.02.2012
Subjects
Clusters
Density functional theory
Dopants
Electronics
Fe-Ga合金
Gallium base alloys
Magnetic moment
Magnetic properties
Magnetostriction
Stability
原子簇
密度泛函理论
磁致伸缩材料
金团簇
铁
镓掺杂
集群
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/21/2/027104

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Summary:The structural and magnetic properties of Fen-mCam （n = 3 - 6, m = 0 - 2; n = 13, m = 0 - 3） alloy clusters have been studied using density functional theory. The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites. The Ca-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters, along with a decrease of the local magnetic moments of Fe atoms around Ca dopants. These findings provide a microscopic insight into Fe-Ga alloys which are well：known magnetostriction materials.
Bibliography:The structural and magnetic properties of Fen-mCam （n = 3 - 6, m = 0 - 2; n = 13, m = 0 - 3） alloy clusters have been studied using density functional theory. The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites. The Ca-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters, along with a decrease of the local magnetic moments of Fe atoms around Ca dopants. These findings provide a microscopic insight into Fe-Ga alloys which are well：known magnetostriction materials.
iron gallium alloy clusters, density functional theory, stability, magnetic properties
11-5639/O4
Tang Pei-Zhe, Liu Hai-Tao, Zhu Jie, Wang Shan-Ying, Duan Wen-Huia） Department of Physics, Tsinghua University, Beijing 100084, China b） The Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China c） State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/2/027104