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 1.0μB 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.