First Principle Calculation of Electromagnetic Mechanism for Fe2Si Bulk Material
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2019年第1期
论文作者：李瑞杰 CEN Weifu 杨吟野 Lü Lin XIE Quan
文章页码：64 - 68
摘 要：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 Fe2 Si 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 Fe1 3d–spin and Fe3 3d–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.
李瑞杰1,2，CEN Weifu2,3，杨吟野2,3，Lü Lin2,3，XIE Quan1
1. College of Big Data and Information Engineering, Guizhou University2. Special and Key Laboratory of Guizhou Provincial Higher Education for Photoelectric Information Analysis and Processing, Guizhou Minzu University3. School of Materials Science and Engineering, Guizhou Minzu University
摘 要：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 Fe2 Si 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 Fe1 3d–spin and Fe3 3d–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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