First principle calculation of electronic, optical and magnetic properties of Zn1−xFexSe compound

Abstract

By employing the first principles method within the generalized gradient approximation for the exchange and correlation potential, the electronic, optical and magnetic properties of pure and Fe-doped zinc-blende ZnSe are investigated. According to the obtained band structure, density of state and optical spectrum the electronic origin of the maxima in the optical spectrum has been observed. The optical spectrum peak is generated mainly from the charge transfer between the Se(4[Formula: see text] and Zn(3[Formula: see text] states. Our results reveal that the strong spin polarization of the 3[Formula: see text] states of the Fe atoms is the origin of antiferromagnetism in Zn[Formula: see text]Fe[Formula: see text]Se. A decrease in the concentration of iron atoms in the supercell does not affect the stability of the AFM phase.