Density functional theory study on the magneto-electronic, mechanical, thermal, and transport properties of a novel Co₂VGa_0.5Al_0.5 quaternary Heusler alloy

In this paper, we report on a theoretical study of the structural and electro-magnetic properties of the Co₂VGa_0.5Al_0.5 quaternary full Heusler compound, within a full-potential linearized augmented-plane wave method, based on Wien2k code. Using the generalized gradient approximations (GGA) and GGA + U (U: Hubbard parameter), the structural and magnetic parameters have been investigated, whereas for the electro-magnetic properties, we have employed the modified Becke–Johnson (mBJ) scheme. The band structures and density of states of Co₂VGa_0.5Al_0.5 quaternary full Heusler compound have shown half-metallic, nearly half-metallic, and metallic characters, using GGA, mBJ, and GGA + U, respectively. The magnetic moment values obtained by GGA + U were found to be higher than those obtained by the other approaches. We also reported the thermal and transport properties throughout this study. This investigation clearly shows the importance of the correlated electron treatment for an accurate and precise description of this alloy and highlights it as a promising candidate for the spintronic applications.