The electronic structure and the magnetic properties of Fe_2Si bulk have been calculated by the first-principle density function theory method. The band structure shows that the hexagonal Fe^2 Si bulk is ferromagnetic...The electronic structure and the magnetic properties of Fe_2Si bulk have been calculated by the first-principle density function theory method. The band structure shows that the hexagonal Fe^2 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 Fe^1 3d–spin and Fe^3 3d–spin in the electronic system are the main factors that is the source of the ferromagnetic properties of Fe_2Si bulk. The electronic structure Si-ions is 3s23p6 and that of Fe-ions is e_g^2↑e_g^(*1)↓t_(2g)~3↑. The molecular magnetic moment of Fe_2Si is 2.00 μB. The potential diagram of Fe_2Si 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 Fe_2Si bulk are mainly caused by d-d exchange and p-d hybridization. The results offer a certain reference for the magnetic semiconductor Fe_2Si material.展开更多
基金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)Guizhou University Graduate Innovation Fund,China(No.2017011)
文摘The electronic structure and the magnetic properties of Fe_2Si bulk have been calculated by the first-principle density function theory method. The band structure shows that the hexagonal Fe^2 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 Fe^1 3d–spin and Fe^3 3d–spin in the electronic system are the main factors that is the source of the ferromagnetic properties of Fe_2Si bulk. The electronic structure Si-ions is 3s23p6 and that of Fe-ions is e_g^2↑e_g^(*1)↓t_(2g)~3↑. The molecular magnetic moment of Fe_2Si is 2.00 μB. The potential diagram of Fe_2Si 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 Fe_2Si bulk are mainly caused by d-d exchange and p-d hybridization. The results offer a certain reference for the magnetic semiconductor Fe_2Si material.
