Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that 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 occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.
@article{arxiv.0804.3646,
title = {Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2},
author = {L. A. Errico and M. Weissmann and M. Renteria},
journal= {arXiv preprint arXiv:0804.3646},
year = {2008}
}
Comments
5 pages and 4 figures, published in Physica Status Solidi (b)