Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study
Using a composition of first-principle density functional theory (DFT) calculations and Monte Carlo simulation with the calculation within the self-interaction-correction local-density approximation, the electronic, magnetic, and optical properties of doped and co-doped GaN (Ga{sub 1−x}Cr{sub x}N, Ga{sub 1−x}Ni{sub x}N) and GaN (Ga{sub 1−2x}Cr{sub x}Ni{sub x}N) (x = 0.03 and 0.06), respectively, have been investigated. Our results have proven that the half-metallic ferromagnetic state still persists of co-doped GaN. In comparing the total energies, ab initio calculations certify the magnetic-state stability of the ferromagnetic phase compared with the spin-glass state. The exchange interactions obtained from the ab initio calculations were used as input parameters in a classical Ising model by Monte Carlo simulation to confirm the half-metallic ferromagnetic states with high Neel temperature.