Half-metallic ferrimagnetism in the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x} $V$_x$]Si alloys adopting the zinc-blende and wurtzite structures from first-principles

TL;DR

This study uses first-principles calculations to explore the structural, electronic, and magnetic properties of [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]Si alloys, revealing their potential as half-metallic ferrimagnets with specific magnetic behaviors.

Contribution

It demonstrates that these alloys are half-metallic ferrimagnets in zinc-blende and wurtzite structures, with magnetic properties following the Slater-Pauling rule, and identifies their behavior at critical concentrations.

Findings

Alloys are non-magnetic in rocksalt structure.

Alloys are half-metallic in zinc-blende and wurtzite structures.

At 50% V and Sc, alloys are half-metallic ferrimagnets with zero total spin moment.

Abstract

Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]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 Slater-Pauling behavior varying linearly between the -1 $\mu_B$ of the perfect ScC and ScSi alloys and the +1 $\mu_B$ 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 [Sc$_{0.5}$V$_{0.5}$]C and [Sc$_{0.5}$V$_{0.5}$]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.