Half-metallic ferromagnetism in V-doped ZnTe semiconductor at reduced dopant concentration

In this study, we examine the structural, electronic, magnetic and bonding properties of zincblende phase Zn_1-xV_xTe (x = 0.0625, 0.125, 0.25) compounds to present them as suitable candidates for spintronic applications. Density functional theory calculations have been used by implementing the accurate full-potential linear-augmented-planewave plus local-orbital method. Structural properties have been computed using Wu-Cohen generalized gradient approximation, whereas the modified Becke and Johnson local (spin) density approximation (mBJLDA) function has been employed for the evaluating ground state electronic properties and ferromagnetic behavior. The half-metallic (HM) ferromagnetism in Zn_1-xV_xTe is analyzed in terms of V-3d states and it is shown that mBJLDA predicts wide HM gaps which promise the possibility of achieving V-doped ZnTe with high Curie temperature. The spin exchange splittings Δ_x(d) and Δ_x(pd) have been estimated and the contribution of conduction band (CB) and valence band (VB) in exchange splitting is calculated in terms of the exchange constants N₀ and N₀β. 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 ZnTe is also discussed.