LAUSR

Abstract In this study, quaternary Heusler alloys CoFeCrZ (Z = Si, As, Sb) were investigated based on the modified Becke–Johnson exchange potential. The electronic structures demonstrated that CoFeCrZ (Z = Si, As, Sb) alloys are completely spin polarized with indirect bandgap and has an integer magnetic moment according to the Slater–Pauling rule. Pugh's and Poisson's ratios showed that these materials are highly ductile with high melting temperatures. The thermal properties comprising the thermal expansion coefficient, heat capacity, and Gruneisen parameter were evaluated at various pressures from 0 to 20 GPa. The Gruneisen parameter values indicated the strong anharmonicity of the lattice vibrations that predominated in these compounds. We also studied the dependency of the thermoelectric transport properties on the temperature, i.e., the thermal conductivity and Seebeck coefficient. These alloys exhibited low lattice thermal conductivity and good Seebeck coefficients at room temperature. The half-metallic structures of these compounds with large band gaps and adequate Seebeck coefficients mean that they are suitable for use in spintronic and thermoelectric device applications.