Study of the magnetism of C-doped MgO based on first-principles calculations and the Ising model.

The electronic and magnetic properties of d dilute magnetic semiconductors formed by rock-salt structured magnesium oxide (MgO) doped with C are systematically studied based on first-principles calculations and the Ising model. It is shown that the electronic holes of p states are generated due to the impurity carbon replacing oxygen in MgO, and the magnetic moment of 2 is introduced by each C impurity. The polarization energy and formation energy of C-doped MgO are calculated, and the magnetization energy of C-doped MgO is also calculated which is used to obtain the exchange constant between C impurities.