LAUSR

Abstract The ground state properties along with thermodynamic and thermoelectric properties of quaternary CoFeCrAs alloy within the ordered LiMgPdSn-type structure have been investigated by employing first-principles calculations. The alloy offers half-metallic ferromagnet character with an indirect band gap of 1.12 eV in the minority spin state with total spin magnetic moment of 4µB and follows Slater-Pauling relation. Effects on various properties of the material has been studied by the variation of the pressure and temperature. CoFeCrAs tenders large value of the Gruneisen parameter and small value for the thermal expansion coefficient. The materials present high Seebeck coefficient and huge power factor with the room temperature value of ∼−40 μV/K and 18 (1014 μWcm−1 K−2 s−1) respectively, which make CoFeCrAs promising candidate for efficient thermoelectric material.