Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2

L. A. ERRICO, M. WEISSMANN Y M. RENTERÍA

Physica Status Solidi b

Wiley-VCH

Lugar: Weinheim; Año: 2004 vol. 241 p. 2399 - 2403

Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Nidopedrutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculationswere performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assumingthat the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems(with the exception of Ni-doped TiO2) are ferromagnetic. We also found that polarization mainly occursat the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.