title: Effect of non-magnetic impurities on the magnetic states of anatase TiO₂.
abstract: The electronic and magnetic properties of TiO₂, TiO₁.₇₅, TiO₁.₇₅N₀.₂₅, and TiO₁.₇₅F₀.₂₅ compounds have been studied by using ab initio electronic structure calculations. TiO₂ is found to evolve from a wide-band-gap semiconductor to a narrow-band-gap semiconductor to a half-metallic state and finally to a metallic state with oxygen vacancy, N-doping and F-doping, respectively. The present work clearly shows the robust magnetic ground state for N-and F-doped TiO₂. The N-doping gives rise to a magnetic moment of ~ 0.4 μ(B) at the N site and ~ 0.1 μ(B) each at two neighboring O sites, whereas F-doping creates a magnetic moment of ~ 0.3 μ(B) at the nearest Ti atom. Here we also discuss the possible cause of the observed magnetic states in terms of the spatial electronic charge distribution of Ti, N, and F atoms responsible for bond formation.
authors.affiliation: UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore-452001, India. sk_iuc@rediffmail.com
authors.forename: Sudhir K
authors.initials: SK
authors.lastname: Pandey
authors.forename: R J
authors.initials: RJ
authors.lastname: Choudhary