A comparative study between Hg2CuTi and Cu2MnAl type structures for Zr2CoZ (Z = Al, Ga, In) Heusler alloys

Abstract

Abstract The full-Heusler materials, Zr2CoZ (Z\u202f=\u202fAl, Ga, In), are investigated by the full-potential linearized augmented plane wave (FP-LAPW). The results show that Hg2CuTi-type structure is energetically more stable than Cu2MnAl-type structure for Zr2CoZ (Z\u202f=\u202fAl, Ga, In) at the equilibrium volume. The densities of states (DOS) and the band structures are obtained by the generalized-gradient approximation (GGA) and the modified Beck-Johnson (mBJ) approach. The electronic band structure and the (DOS) of Zr2CoZ(Z\u202f=\u202fAl, Ga, In) in the Cu2MnAl type structure show metallic character in both spin up and spin down configurations, while the Hg2CuTi type structure shows half-metallic character, in both GGA and mBJ approximations, with an integer total magnetic moment equal to 2μB