Investigation of the physical properties of CoRuVAl equiatomic quaternary Heusler alloy using first-principles calculations

Abstract

We have computed the structural, mechanical, and thermal stability, as well as electronic, magnetic, and transport properties of the CoRuVAl equiatomic quaternary Heusler alloy. The electronic structure of the CoRuVAl alloy shows an indirect band gap of 0.279 eV at Fermi level in the spin down channel and metallic overlap in the spin up channel, indicating the presence of half-metallic behavior. This alloy exhibits a robust half-metallicity during lattice deformation. The effect of changing Hubbard values on the electronic structure was also investigated. We have studied the inclusion of spin orbit coupling (GGA + SOC) in the electronic structure due to the presence of heavier atoms, including Ru. We have calculated spin-dependent transport coefficients, including Seebeck coefficient, thermal conductivity, and electrical conductivity for both spin configurations by varying the temperature, and this alloy could be used in the future in both spintronic and thermoelectric devices.