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 Hf 2 CrZ (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 T c of the Hf 2 CrZ alloys are estimated with mean field approximation (MFA), and the Curie temperatures T c of these three alloys are higher than room temperature. The Hf 2 CrZ (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 Hf 2 CrZ alloys are −1 μ B / f .u . for Z=Al, Ga and In, well consistent with Slater-Pauling rule M t = Z t - 18 . Moreover, their elastic constants and the related mechanical properties have also been calculated and discussed. [ABSTRACT FROM AUTHOR]