Ground state calculation of the electronic structure and magnetic properties of Co2VAl: a local spin density approximation with exchange correlation potential study

We performed first-principles calculations of Co2VAl to determine its electronic and magnetic properties. For this, the density functional-based full potential linearized augmented plane wave method is used. Firstly, volume optimization is done based on generalized gradient approximation to determine the equilibrium lattice parameters. To determine the impact of on-site Coulomb repulsion (U) on the electronic structure, local spin density approximation with exchange correlation potential is used. The U values are varied within reasonable limits to study the resulting effect on the physical properties of the Co2VAl system. The calculated density of states and band structure show that half-metallicity of Co2VAl depends upon the increase in U values. This study concludes that U is sensitive to the type of systems and one should not merely choose the U value randomly.