Computational determination of structural, electronic, magnetic and thermodynamic properties of Co₂HfZ (Z = Al, Ga, Si and Sn) full Heusler compounds for spintronic applications

The aim of this paper is the prediction of the structural, electro-magnetic and mechanical properties of the Co₂HfZ (Z = Al, Ga, Si and Sn) full Heusler compounds using a full-potential linearized augmented-plane wave method (FP-LAPW) based on the Wien2k program. For the structural and mechanical properties, we used the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) and modified Becke and Johnson (mBJ) schemes to compute the fundamental parameters. The latter was employed for the electro-magnetic properties, to calculate the band structures (BS) and density of states (DOS) of these compounds. Our results showed the half-metallicity of Co₂HfZ (Z = Al, Ga, Si and Sn). The obtained energy revealed that these alloys were thermodynamically stable and could be hence elaborated experimentally. The mechanical properties indicated that our compounds were anisotropic ductile materials. Our findings greatly support that these compounds are highly attractive potential candidates for electro-spintronic applications.