An ab-initio calculation of half-metallic ferromagnetism in vanadium doped ZnS

In the current study, the structural, electronic and magnetic properties of Zn1-xVxS (at x = 0.125 and 0.25) have been investigated using full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the density functional theory (DFT). The Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) has been applied for optimizing the structural properties. The electronic and magnetic properties were studied by both PBE-GGA and modified Becke and Johnson local spin density approximation (mBJ-LSDA). Results show that the Zn1-xVxS (at x = 0.125 and 0.25) structures are more stable in the ferromagnetic phase. The density of states and band structure calculations reveal that these compounds exhibit half metallic character with 100% spin polarization at the Fermi level. The energy gap in the minority spin channel increases with an increase in concentration of doping. The values of p-d exchange splitting Delta E-v and ped exchange constants N-0 beta are negative, which confirms that the effective potential is more attractive for the minority spin states. Also, it is found that exchange constants N-0 alpha and N-0 beta decreases with the increasing concentration of vanadium, which confirms the ferromagnetic character of these compounds. The calculated total magnetic moments for Zn1-xVxS are about 3 mu B largely arisen from the vanadium doping. (C) 2016 Elsevier B.V. All rights reserved.