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

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 p) and Zn(3 p) states. Our results reveal that the strong spin polarization of the 3 d states of the Fe atoms is the origin of antiferromagnetism in Zn 1 − x Fe x Se. A decrease in the concentration of iron atoms in the supercell does not affect the stability of the AFM phase. [ABSTRACT FROM AUTHOR]