DFT study of electronic structure, magnetic and optical properties of Zr based full-Heusler alloys Zr2FeZ (Z = Al, Ga, In)

Abstract

Ab-initio calculations are carried out to analyze the half metallic and ferromagnetic property of full-Heusler alloys Zr₂FeZ (Z = Al, Ga, In) with both Cu₂MnAl (L2₁) and Hg₂CuTi (XA) structures. The ground state energy of both the structures predicted that ferromagnetic state is stable compared to the non- magnetic state. In the Cu₂MnAl structure, these full Heusler alloys are metallic. The spin up state is found to be metallic and spin down state is observed as semiconducting in Hg₂CuTi structure, which predicts that these alloys are half metallic in Hg₂CuTi structure. The band structure of spin down state revealed that these alloys have an indirect band gap. For these Zr₂FeZ (Z = Al, Ga, In) full Heusler alloys, the total magnetic moment calculated is to be around 1µB. The Slater Pauling rule μ_t = Z_t − 18 is obeyed. The optical parameters, such as, dielectric function, energy loss function, refractive index, reflectivity, absorption and extinction coefficients are reported. For spintronic devices, these new Zr-based Heusler alloys can be used.