Electronic structure and magnetic properties in Nitrogen-doped from density functional calculations

Based on first-principles spin-polarized density functional theory calculations, the electronic and magnetic properties of nitrogen-doped monoclinic β -phase gallium oxide are investigated. Calculations predict that the spin-polarized state is stable with a magnetic moment of about 1.0 μB per nitrogen-dopant. The magnetic moment mainly arises from the p orbital of nitrogen, with a little contribution from the Oxygen atoms surrounding it. Magnetic coupling between different nitrogen atoms is discussed, and the results show that the hole-mediated short-range p–p exchange mechanism is responsible for the predicted ferromagnetism. Calculations also reveal that experimentally observed red-shift should be N-2p gap states to band transition.