THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE ScXCr1-XN COMPOUND

Abstract

First principles calculations based on density functional theory were employed to investigate the structural, electronic, and magnetic properties of the ScxCr1-xN (x =0.0, 0.25, 0.50, 0.75, and 1.0) compound, in the wurtzite structure. We applied the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The analysis of the structural properties revealed that the lattice constant increases linearly with the increment of the Sc atoms in the structure, in accord with Vegard's law, whereas the bulk modulus decreases. The studies of the electronic density showed that the ternary compounds of ScxCr1-xN (x = 0.25, 0.50, and 0.75) exhibit a half-metallic behavior with magnetic spin polarization of 100% and a magnetic moment of 3 µβ/Cr-atom. The ferromagnetic behavior comes from a double exchange mechanism and hybridization of the Cr-d and N-p states that cross the Fermi level. These compounds are good candidates for applications in spintronics.