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Role of Ga-doping in ironben gallium alloy clusters |
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| Authors: | Tang Pei-Zhe Liu Hai-Tao Zhu Jie Wang Shan-Ying and Duan Wen-Hui |
| Institution: | Department of Physics, Tsinghua University, Beijing 100084, China;The Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China;Department of Physics, Tsinghua University, Beijing 100084, China;Department of Physics, Tsinghua University, Beijing 100084, China |
| Abstract: | The structural and magnetic properties of Fen-mGam (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. |
| Keywords: | iron-gallium alloy clusters density functional theory stability magnetic properties |
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