The structural, electronic, magnetic, elastic properties of new Heusler alloys Hf2CrZ (Z=Al, Ga, In): A first-principles study

For the new ferrimagnetic Heusler alloys Hf2CrZ (Z=Al, Ga, In), the structural, electronic, magnetic, elastic properties have been studied by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA+U). The Curie temperatures Tc of the Hf2CrZ alloys are estimated with mean field approximation (MFA), and the Curie temperatures Tc of these three alloys are higher than room temperature. The Hf2CrZ (Z=Al, Ga, In) alloys are found to be half-metallic (nearly half-metallic) ferrimagnets within a certain range of lattice constants, the origin of the gap (pseudogap) is well understood. The total magnetic moments of the Hf2CrZ alloys are −1 μB/f.u. for Z=Al, Ga and In, well consistent with Slater-Pauling rule Mt=Zt-18. Moreover, their elastic constants and the related mechanical properties have also been calculated and discussed.