First-principle calculations on the electronic structures and magnetic properties of Heusler compounds V2ReZ (Z = B, Al, Ga, In, Si, Ge, Sn, Sb)

The electronic structures and magnetic properties of V(2)ReZ (Z=B, Al, Ga, In, Si, Ge, Sn, Sb) compounds with CuHg2Ti-type structure have been investigated. V(2)ReZ (Z=Al, Ga, In) compounds are predicted to be half-metallic ferrimagnets at their equilibrium lattice parameter. The half-metallicity can be achieved by expanding the lattice parameter for V2ReB compound. The half-metallicity still holds when the lattice expansion, contraction or tetragonal deformation occurs for V(2)ReZ (Z=B, Al, Ga, In). The energy gap between the e(g) and t(2g) states is the half-metallic gap for V(2)ReZ (Z=B, Al, Ga, In) compounds, which causes the compounds to not follow the M-t=Z(t)-24 rule but follow an M-t=Z(t)-18 rule instead. The influences of lattice change and different Z atoms on half-metallicity and magnetic properties are also discussed. (C) 2013 Elsevier B.V. All rights reserved.