Insight view of Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) Heusler materials via DFT calculations: A study on structural, electronic and magnetic properties

In this study, we have investigated the structural, electronic and magnetic properties of the Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) full Heusler materials in both Hg2CuTi and Cu2MnAl type structures. These investigations have been carried out by employing the first-principles computational method - full potential (FP) linearized (L) augmented plane-wave plus local orbital (APW + lo) - framed within the density functional theory (DFT) and embodied in WIEN2k computational package. Our investigations show that Cu2MnAl-type structures of the Hf2CrZ (Z = B,Ga,In, Si, Ge, Sn) Heusler compounds are more stable than that of Hg2CuTi-type ones. Our investigations also show that Hg2CuTi type structure of Hf2CrZ Heusler alloys demonstrates half-metallic character for Hf2CrZ (Z = B,Ga, In) with a value of the magnetic moment 1 μB and lower value for Hf2CrZ (Z = Si, Ge, Sn).