Half-metallic ferrimagnetism in the [Sc1−xVx]C and [Sc1−xVx]Si alloys adopting the zinc-blende and wurtzite structures from first-principles

Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc1−xVx]C and [Sc1−xVx]Si alloys. In their equilibrium rocksalt structure all alloys are non-magnetic. The zincblende and wurtzite structures are degenerated with respect to the total energy. For all concentrations the alloys in these lattice structures are half-metallic with the gap located in the spin-down band. The total spin moment follows the SlaterPauling behavior varying linearly between the -1 μB of the perfect ScC and ScSi alloys and the +1 μB of the perfect VC and VSi alloys. For the intermediate concentrations V and Sc atoms have antiparallel spin magnetic moments and the compounds are half-metallic ferrimagnets. At the critical concentration, both [Sc0.5V0.5]C and [Sc0.5V0.5]Si alloys present zero total spin-magnetic moment but the C-based alloy shows a semiconducting behavior contrary to the Si-based alloys which is a half-metallic antiferromagnet.