Physics – Condensed Matter – Materials Science
Scientific paper
2009-03-13
Journal of Magnetism and Magnetic Materials 322, 46 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
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.
Galanakis Iosif
Ozdogan K.
Sasioglu Ersoy
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