Structural, Elastic, Electronic, and Ferromagnetic Properties of the Alloys Ga1/2Cr1/2As

We have calculated the electronic structure and magnetic properties of the alloys Ga 1/2 Cr 1/2 As compound, using the full-potential linearized augmented plane-wave (FLAPW) method based on density functional theory (DFT). Spin-polarized calculations show that the Ga 1/2 Cr 1/2 compound is half-metallic ferromagnetic with a magnetic moment of 3.00 μ B at the equilibrium lattice constants. The half-metallic character is confirmed by the integral total magnetic moment of 3.00 μ B per unit cell. The results presented here are theoretical predictions that can be used in magnetic applications.