Examining the half-metallicity and thermoelectric properties of new equiatomic quaternary Heusler compound CoVRhGe under pressure

Abstract

Structural, electronic, magnetic and thermoelectric properties of a new equiatomic quaternary Heusler (EQH) compound CoVRhGe are studied using the full-potential linearized augmented plane-wave (FP-LAPW) approach and Boltzmann transport theory. The structural optimization is carried out by considering different configurations of atomic positions at non-magnetic and ferromagnetic states. Obtained results show that the considered compound is half-metallic with a spin-down semiconducting band gap of 0.812 eV and its magnetic properties do follow the Slater-Pauling rule. CoVRhGe quaternary has high Seebeck coefficient in the spin-down (spin-dn) state and high electrical conductivity in the spin-up state resulting from the semiconductor and metallic nature, respectively. Finally, the pressure effect on the electronic, magnetic and thermoelectric properties of the studied material is also systematically examined.