DFT Investigations on Structural Stability and Ferromagnetism in V-Doped MgTe for Spintronic Applications

Abstract Based on the first-principle calculations using the KKR-CPA method with the generalized gradient approximation GGA, we study the doping effect of the transition element Vanadium on the structural, electronic and magnetic properties of Magnesium Telluride MgTe. The calculations show that pure MgTe is an intrinsic non-magnetic semiconductor with a direct energy bandgap of 1.75 eV. The introduction of Vanadium impurities renders the doped compound half-metallic with a spin polarization equal to 100% at the Fermi level. Furthermore, the ferromagnetic phase is the most stable one for a concentration The double exchange interaction is the mechanism responsible for magnetism in MgTe. The total magnetic moment of the doped system varies from 0.354 μB to 0.712 μB for concentrations of 12% to 25% respectively, while the critical temperature increases from 124 K to 700 K for the same concentration values. Therefore, material can be suitable for spintronic applications.