First Principle Calculation of Electromagnetic Mechanism for Fe2Si Bulk Material

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.