First-principles study on the structure, electronic and magnetic properties of HoSin (n= 1–12, 20) clusters
First-principles study on the structure, electronic and magnetic properties of HoSin (n= 1–12, 20) clusters
Tai-Gang Liu1(), Wen-Qing Zhang2, Yan-Li Li3()
1. School of Life Science and Technology, Xinxiang Medical University, Xinxiang 453003, China; 2. School of Mechanics and Electronics, Henan Institute of Science and Technology, Xinxiang 453003, China; 3. Department of Physics, Wuhan University of Technology, Wuhan 430070, China
The structure, electronic and magnetic properties of HoSin(n = 1-12, 20) clusters have been widely investigated by first-principles calculation method based on density functional theory (DFT). From our calculation results, we find that for HoSin(n = 1-12) clusters except n = 7, 10, the most stable structures are a replacement of Si atom in the corresponding pure Sin+1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin(n = 2, 5, 8, 11) clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin(n = 1-12, 20) clusters mainly comes from 4f electron of Ho, and never quenches.
Corresponding Author(s):
Liu Tai-Gang,Email:liutg@xxmu.edu.cn; Li Yan-Li,Email:liyanli128@163.com
引用本文:
. First-principles study on the structure, electronic and magnetic properties of HoSin (n= 1–12, 20) clusters[J]. Frontiers of Physics, 2014, 9(2): 210-218.
Tai-Gang Liu, Wen-Qing Zhang, Yan-Li Li. First-principles study on the structure, electronic and magnetic properties of HoSin (n= 1–12, 20) clusters. Front. Phys. , 2014, 9(2): 210-218.
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