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...