Half-metallic ferromagnets behavior of a new quaternary Heusler alloys CoFeCrZ (Z = P, As and Sb): Ab-initio study

Abstract The quaternary Heusler alloys CoFeCrP, CoFeCrAs and CoFeCrSb have not been studied before in the scientific literature, neither theoretically nor experimentally. In this perspective, the full potential linearized augmented plane wave (FP-LAPW) and the generalized gradient approximation for the exchange and correlation potential methods are used to find the structural, elastic, mechanic, electronic, magnetic and thermodynamic properties of this new series of quaternary Heusler alloys CoFeCrZ (Z = P, As and Sb). We have found that all alloys are half-metallic ferromagnets (HMF) in the stable Y-type (I) structure, with gaps of 1.0, 0.52 and 0.75 eV respectively. The total magnetic moment is equal to 4 μ B per formula unit and obeys the Slater–Pauling rule for HMF with Heusler structures M tot  = (Z tot – 24) (μ B ) that is with a 100% polarization at Fermi level. The main contribution to the magnetic moment is due to the Cr atom.