Structural parameters, electronic structure, Magnetic, and mechanical properties of half-metallic Full-Heusler compound Cr2VAs: A density functional theory study

This study employs the full -potential linearized plane wave method (FP-LAPW) within the generalized gradient scheme GGA, incorporating the Hubbard correlation parameter U. The application of this approach enables a comprehensive exploration of the structural parameters, electronic structure, magnetic properties, and elastic properties of the Cr2VAs full-Heusler alloy through advanced computer simulations. The analysis of structural properties unequivocally reveals the stability of the Cr2VAs system in ferromagnetic states. Employing GGA, our examination of the electronic structure indicates semi -metallic properties, showcasing a direct gap along the (Gamma-Gamma) direction. In contrast, within the GGA + U approach, Cr2VAs adopts a nearly half -metallic character in the same direction. Furthermore, under the mBj scheme, the compound exhibits a distinctive half -metallic nature with an indirect band gap of 0.31 eV along the (Gamma-X) direction. The results from elastic studies lead to the conclusive finding that the investigated material demonstrates mechanical stability, supported by a Debye temperature of 276.534 K. The computed outcomes underscore the promising potential of this ternary alloy in the field of Spintronics.