First-principles calculations of magnetic, electronic and optical properties of binary GaN and ternary CrGaN, CuGaN

Abstract

Using the full potential linear augmented plane wave (FPLAPW) method based on density functional theory (DFT), we have studied the magnetic, electronic and optical properties of GaN with Cr and Cu. The results show that ternary GaCuN show ferromagnetism behavior. The magnetic study shows that GaCrN and GaCuN ternary compounds are ferromagnetic but with different origin of magnetism for each compound. The electronic study indicates that GaCrN is half metallic and n-type and that GaCuN is also half metallic but p-type. Furthermore, we have computed optical properties of binary GaN and ternary GaCrN, GaCuN. By adding transition metal (TM) to pure GaN, we found a pronouncedpeak occurring at low energies and an expansion of the curves for all the optical properties.