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 V2ReZ (Z=B, Al, Ga, In, Si, Ge, Sn, Sb) compounds with CuHg2Ti-type structure have been investigated. V2ReZ (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 V2ReZ (Z=B, Al, Ga, In). The energy gap between the eg and t2g states is the half-metallic gap for V2ReZ (Z=B, Al, Ga, In) compounds, which causes the compounds to not follow the Mt=Zt−24 rule but follow an Mt=Zt−18 rule instead. The influences of lattice change and different Z atoms on half-metallicity and magnetic properties are also discussed.