First-principles study on the structure, electronic and magnetic properties of HoSi<sub><italic></italic>n</sub> (n= 1–12, 20) clusters

doi:10.1007/s11467-013-0398-5

Front. Phys.

2014, Vol. 9

Issue (2) : 210-218 https://doi.org/10.1007/s11467-013-0398-5

First-principles study on the structure, electronic and magnetic properties of HoSi_n (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

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Abstract

The structure, electronic and magnetic properties of HoSi_n(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 HoSi_n(n = 1-12) clusters except n = 7, 10, the most stable structures are a replacement of Si atom in the corresponding pure Si_n+1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSi_n(n = 2, 5, 8, 11) clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSi_n(n = 1-12, 20) clusters mainly comes from 4f electron of Ho, and never quenches.

Keywords structure stability electronic and magnetic properties HoSin cluster

Corresponding Author(s): Liu Tai-Gang,Email:liutg@xxmu.edu.cn; Li Yan-Li,Email:liyanli128@163.com

Issue Date: 01 April 2014

Cite this article:

Tai-Gang Liu,Wen-Qing Zhang,Yan-Li Li. First-principles study on the structure, electronic and magnetic properties of HoSi_n (n= 1–12, 20) clusters[J]. Front. Phys. , 2014, 9(2): 210-218.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-013-0398-5
https://academic.hep.com.cn/fop/EN/Y2014/V9/I2/210

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