Role of Ga-doping in iron–gallium alloy clusters

doi:10.1088/1674-1056/21/2/027104

中国物理B ›› 2012, Vol. 21 ›› Issue (2): 27104-027104.doi: 10.1088/1674-1056/21/2/027104

汤沛哲¹,刘海涛²,朱洁³,王山鹰¹,段文晖¹

收稿日期:2011-07-06 修回日期:2011-09-06 出版日期:2012-01-30 发布日期:2012-01-30
通讯作者: 刘海涛,liu_haitao@iapcm.ac.cn E-mail:liu_haitao@iapcm.ac.cn

Role of Ga-doping in iron–gallium alloy clusters

Tang Pei-Zhe(汤沛哲)^a), Liu Hai-Tao(刘海涛)^b)†, Zhu Jie(朱洁)^c), Wang Shan-Ying(王山鹰)^a), and Duan Wen-Hui(段文晖)^a)

a. 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

Received:2011-07-06 Revised:2011-09-06 Online:2012-01-30 Published:2012-01-30
Contact: Liu Hai-Tao,liu_haitao@iapcm.ac.cn E-mail:liu_haitao@iapcm.ac.cn
Supported by:
Project supported by the Science Foundation of the Ministry of Science and Technology of China (Grant Nos. 2011CB606405 and 2011CB921901), the National Natural Science Foundation of China (Grant No. 10734140), and the Science Foundation of the State Key Laboratory for Advanced Metals and Materials (Grant No. 2008ZD-04).

摘要/Abstract

Abstract: The structural and magnetic properties of Fe_n-mGa_m (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 Ga-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 Ga dopants. These findings provide a microscopic insight into Fe-Ga alloys which are well-known magnetostriction materials.

Key words: iron-gallium alloy clusters, density functional theory, stability, magnetic properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

73.22.-f (Electronic structure of nanoscale materials and related systems) 36.40.Cg (Electronic and magnetic properties of clusters)

汤沛哲, 刘海涛, 朱洁, 王山鹰, 段文晖. [J]. 中国物理B, 2012, 21(2): 27104-027104.

Tang Pei-Zhe(汤沛哲), Liu Hai-Tao(刘海涛), Zhu Jie(朱洁), Wang Shan-Ying(王山鹰), and Duan Wen-Hui(段文晖) . Role of Ga-doping in iron–gallium alloy clusters[J]. Chin. Phys. B, 2012, 21(2): 27104-027104.

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Role of Ga-doping in iron–gallium alloy clusters

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