Study the electronic and magnetic properties of Mn-doped wurtzite ZnSe using first-principle calculations.

The electronic and magnetic properties of the Mn_xZn_1−xSe system at various impurity atom (Mn) concentrations were investigated using first-principle calculations. The computed values of formation energies were found negative for different manganese concentrations which demonstrate the stability of the investigated systems. For this reason, the ferromagnetic and the antiferromagnetic states are studied for different impurity atom concentrations. The density of states calculations for spin-up and spin-down states show asymmetric which displays the paramagnetic nature of the Mn-doped ZnSe system. The obtained value of the total magnetic moment for different supercells was found 5.0 µ_B/Mn. A half-metallic state is observed in the presence of Zn vacancy in Mn:ZnSe system. [ABSTRACT FROM AUTHOR]