First-principles study of ferromagnetism in N doped TiO2 and TiO

Abstract N doped TiO is nonmagnetic, in which spin-split impurity states are not induced near the Fermi energy ( E F ) by N dopant. N doped TiO 2 along with transition-metal (TM) doped TiO is magnetic, in which spin-split impurity states are induced across E F . The magnetic moment is determined by the 3d4s electron configurations and the valence states of TM-dopant ions when they substitute Ti. Hence, the origin of ferromagnetism of N doped TiO 2 and TiO is not closely related to the width of the band gaps of host oxides, but would be crucially related to that if the dopant can induce spin-split impurity states near E F .