Role of Ga-doping in iron-gallium alloy clusters

作     者：Tang Pei-Zhe Liu Hai-Tao Zhu Jie Wang Shan-Ying Duan Wen-Hui 汤沛哲;刘海涛;朱洁;王山鹰;段文晖

作者机构：Department of PhysicsTsinghua UniversityBeijing 100084China The Key Laboratory of Computational PhysicsInstitute of Applied Physics and Computational MathematicsBeijing 100088China State Key Laboratory for Advanced Metals and MaterialsUniversity of Science and Technology BeijingBeijing 100083China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第2期

页      面：461-468页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：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) the Science Foundation of the State Key Laboratory for Advanced Metals and Materials (Grant No.2008ZD-04) 

主　　题：iron gallium alloy clusters density functional theory stability magnetic properties 

摘      要：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.