Half-metallic ferromagnetism in Fe-doped and Zn-vacancy defected ZnSe: First-principles investigation

The magnetic properties of defected ZnSe wurtzite systems were theoretically investigated using Density Functional Theory and Local Spin Density Approximation. From this first principal study, it was determined that pure ZnSe is a non-magnetic direct band gap semiconductor. Investigations show that adding the iron and the presence of a single Zn vacancy defect leads to the magnetization of ZnSe. The results of total energy calculations show that a ferromagnetic state is favorable when Zn is replaced with Fe. The ferromagnetic alignment in Fe-doped ZnSe wurtzite compound behaves in high-spin and half-metallic states.