Ab-initio study of electronic and optical properties of Zr2NiZ (Z=Al, Ga, In) full Heusler alloys

Abstract

The half-metallic property of Zr2NiZ (Z = Al, Ga, In) Heusler alloys with the Hg2CuTi-type structure has been studied. In Zr2NiZ (Z = Al, Ga, In) Heusler alloys, it is found that spin up states are metallic and spin down states have the semiconducting band gaps. It shows that these Heusler alloys are half-metallic. From the band structure of spin down state, it is observed that these alloys have the indirect band gap. The non-spin polarised and spin polarized calculations predicted that the ferromagnetic ground state energy is less than the non- magnetic ground state energy which shows that these alloys are ferromagnetic in nature. The total magnetic moments of the Zr2NiZ alloys are calculated to be around 3.0 µB for these Zr2NiZ (Z = Al, Ga, In) Heusler alloys. These alloys obey Slater Pauling rule μt = Zt −18. The optical properties like dielectric function, refractive index, energy loss function, reflectivity, absorption coefficient and extinction coefficients are computed for the first time. For spintronic devices, these alloys may be suitable.