Half-metallicity in Fe-based Heusler alloys Fe2TiZ (Z=Ga, Ge, As, In, Sn and Sb)

Abstract: The electronic structure and magnetic properties of new Fe-based Heusler alloys Fe2TiZ (Z=Ga, Ge, As, In, Sn and Sb) have been studied by first-principles calculations. In these alloys, the 24-electron Fe2TiGe, Fe2TiSn are nonmagnetic semiconductors and other compounds are all ferrimagnetic metals. Fe2TiAs and Fe2TiSb are predicted to be half-metals with 100% spin polarization. The spin polarization ratio in Fe2TiGa and Fe2TiIn is also quite high. The calculated total moment for Fe2TiAs and Fe2TiSb is 1μB, which is mainly determined by the Fe partial moment. The half-metallicity of Fe2TiSb is stable under lattice distortion. The spin polarization of Fe2TiSb is found to be 100% for the lattice variation in a range of 5.6–6.1Å, which is attractive in practical applications. [Copyright &y& Elsevier]