Ferromagnetism in Nitrogen Doped Magnesium Oxide: a First Principle Study

The formation of magnetic moment in the p-orbital doped semiconductors is named d0 magnetism, where the ion without partially filled d states is found to be responsible for the magnetism. To study origin of magnetism in such p-orbital doped semiconductors, we report a theoretical investigation of electronic and magnetic properties of N doped MgO, with and without an oxygen vacancy. The first principle calculations have been performed using ab initio total energy calculations with in generalized gradient approximation (GGA) as embodied in projector augmented wave (PAW) method. Our results suggest that without other defects, the oxygen vacancy does not reflect magnetism. It is observed that when N, substitutes for oxygen, it shows spontaneous magnetization and affect the magnetic moment of dopant. Although, the total magnetic moment of the system is independent of the presence of oxygen vacancies and found to be 1 μB.