Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2CoZ (Z=Al, Ga, In, Sn)

The electronic structures, magnetic properties, and half-metallicity of full-Heusler alloys Zr(2)CoZ (Z=Al, Ga, In, Sn) with the Hg2CuTi-type structure have been studied by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The Zr(2)CoZ (Z=Al, Ga, In, Sn) are found to be half-metallic ferrimagnets within a certain range of the lattice constant. The total magnetic moments (mu(t)) of the Zr(2)CoZ alloys are calculated to be 2 for Z=Al, Ga, In and 3 for Z=Sn, linearly scaled with the total number of valence electrons (Z(t)) by mu(t) = Z(t) - 18. The origin of the band gap for these half-metallic alloys is well understood. These new Zr-based Heusler alloys are the ideal candidates for spintronic devices. (C) 2015 Elsevier B.V. All rights reserved.