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

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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.

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Authors and Affiliations

  1. School of Life Science and Technology, Xinxiang Medical University, Xinxiang, 453003, China

    Tai-Gang Liu

  2. School of Mechanics and Electronics, Henan Institute of Science and Technology, Xinxiang, 453003, China

    Wen-Qing Zhang

  3. Department of Physics, Wuhan University of Technology, Wuhan, 430070, China

    Yan-Li Li

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Correspondence to Tai-Gang Liu.

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Liu, TG., Zhang, WQ. & Li, YL. First-principles study on the structure, electronic and magnetic properties of HoSi n (n = 1–12, 20) clusters. Front. Phys. 9, 210–218 (2014). https://doi.org/10.1007/s11467-013-0398-5

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