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First Principle Calculation of Electromagnetic Mechanism for Fe2Si Bulk Material

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Abstract

The electronic structure and the magnetic properties of Fe2Si bulk have been calculated by the first-principle density function theory method. The band structure shows that the hexagonal Fe2Si bulk is ferromagnetic which is a metal structure under spin-up, and a semiconductor with the band gap of 0.518 eV under spin-down. The density of states shows the Fe13d–spin and Fe33d–spin in the electronic system are the main factors that is the source of the ferromagnetic properties of Fe2Si bulk. The electronic structure Si-ions is 3s23p6 and that of Fe-ions is eg2↑eg*1↓t2g3↑. The molecular magnetic moment of Fe2Si is 2.00 μB. The potential diagram of Fe2Si bulk shows the formation of covalent and ionic bonds between the Fe atom and the Si atom, it leads to the center charge of Fe is polarized and off center position. These special properties of Fe2Si bulk are mainly caused by d-d exchange and p-d hybridization. The results offer a certain reference for the magnetic semiconductor Fe2Si material.

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Authors and Affiliations

  1. College of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, China

    Ruijie Li  (李瑞杰) & Quan Xie

  2. Special and Key Laboratory of Guizhou Provincial Higher Education for Photoelectric Information Analysis and Processing, Guizhou Minzu University, Guiyang, 550025, China

    Ruijie Li  (李瑞杰), Weifu Cen, Yinye Yang  (杨吟野) & Lin Lü

  3. School of Materials Science and Engineering, Guizhou Minzu University, Guiyang, 550025, China

    Weifu Cen, Yinye Yang  (杨吟野) & Lin Lü

Authors
  1. Ruijie Li  (李瑞杰)
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  2. Weifu Cen
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  3. Yinye Yang  (杨吟野)
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  4. Lin Lü
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  5. Quan Xie
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Corresponding author

Correspondence to Yinye Yang  (杨吟野).

Additional information

Funded by the Science and Technology Foundation of Guizhou Province, China (No.[2016]7077), the Youth Science and Technology Talents Growth Projects Foundation in Department of Education, Guizhou Province, China (No.[2016]166), and Guizhou University Graduate Innovation Fund, China (No.2017011)

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Li, R., Cen, W., Yang, Y. et al. First Principle Calculation of Electromagnetic Mechanism for Fe2Si Bulk Material. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 34, 64–68 (2019). https://doi.org/10.1007/s11595-019-2015-0

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  • DOI: https://doi.org/10.1007/s11595-019-2015-0

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