First-principle study of structural and electronic properties of V2Se

Abstract

First-principles calculation for anti-fluorite type cubic V2Se compound has been performed to study its structural, electronic and magnetic properties using WIEN2k. We used LDA and GGA as exchange-correlation energy functional for our calculation. For the calculation of ground state electronic properties, we implemented DFT + U method with the Hubbard parameter of 5.5 eV. Geometry optimization for the ferromagnetic, anti-ferromagnetic and non-magnetic states were done and results indicate that the material is more stable in ferromagnetic state. The equilibrium lattice constant and bulk modulus were found for both LDA and GGA exchange correlation energy functional which is in agreement with the experimental lattice constant. Electronic band structure and density of states have been studied. The electronic properties indicate that the material exhibit metallic behavior.