title: The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2.
abstract: Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO(2) leads to magnetic V(4+) species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO(2) not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. r.grau-crespo@ucl.ac.uk
authors.forename: Ricardo
authors.initials: R
authors.lastname: Grau-Crespo
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl
mesh_terms: D008280:Magnetics; D008956:Models, Chemical; D010100:Oxygen / Q000737:chemistry*; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*; D014639:Vanadium / Q000737:chemistry*
chemical_list: D014639:Vanadium; C009495:titanium dioxide; D014025:Titanium; D010100:Oxygen