Abstract
Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blonde structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WlEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA + U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N-0 alpha (conduction band) and N-0 beta (valence band) due to Se(4p)-V(3d) hybridization It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 mu(B) lie and the minor atomic magnetic moment on Zn and Se are generated. (c) 2014 Elsevier B.V. All rights reserved