Theoretical Investigation of Structural, Electronic, and Magnetic Properties of V-Doped MgSe and MgTe Semiconductors

In this study, we have explored the structural, electronic, and magnetic properties of V-doped zincblende MgSe and MgTe compounds using density functional calculations. The Wu-Cohen generalized gradient approximation is used for optimizing the structural properties, while the modified Becke and Johnson local (spin) density approximation functional has been employed to compute the electronic and magnetic properties. The spin dependent band structures, electronic density of state, and magnetic moments calculated for V-doped MgSe and MgTe semiconductors exhibit occurrence of 100 % spin polarization at the Fermi level which confirms stable half-metallic ferromagnetism in these materials. The spin-down gaps and the half-metallic gaps are analyzed in terms of V-3d and Se-4p (Te-5p) hybridization, where it is observed that the V-3d states play a key role in generating spin polarization and the magnetic moment in these compounds. The exchange constants N0 alpha and N0 beta have been calculated to demonstrate the effects resulting from exchange splitting process. Furthermore, spin-polarized charge density calculation is presented for elucidating the bonding nature, while pressure dependence of total magnetic moment for three concentrations of V-doped MgSe and MgTe are also discussed.