Electronic and magnetic properties of C-doped Mg3N2: A density functional theory study

Based on density functional theory, we investigate the electronic and spin-polarized properties of C-doped Mg3N2 with C at two nonequivalent N sites. Results of our calculations reveal that the electronic properties are sensitive to the doping sites while the magnetic moment is not. The substitution of C by N favors a spin-polarized state with a total magnetic moment of 1.0 μ B per C, which is equal to the number of holes in the system. Our magnetic coupling calculations also indicate that substantial ferromagnetism is possible in the C-doped Mg3N2.