Structural, Elastic, Electronic, and Ferromagnetic Properties of the Alloys Ga 1 / 2 Cr 1 / 2 As

Abstract

We have calculated the electronic structure and magnetic properties of the alloys Ga1/2Cr1/2As compound, using the full-potential linearized augmented plane-wave (FLAPW) method based on density functional theory (DFT). Spin-polarized calculations show that the Ga1/2Cr1/2 compound is half-metallic ferromagnetic with a magnetic moment of 3.00 μB at the equilibrium lattice constants. The half-metallic character is confirmed by the integral total magnetic moment of 3.00 μB per unit cell. The results presented here are theoretical predictions that can be used in magnetic applications.