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

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

2008-04-23

arxiv.org/abs/0804.3646v1

Phys. Stat. Sol. (b) 241, 2399 (2004)

Physics

Condensed Matter

Materials Science

5 pages and 4 figures, published in Physica Status Solidi (b)

Scientific paper

10.1002/pssb.200304869

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.

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