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arXiv · 0804.3646

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

L. A. Errico·M. Weissmann·M. Renteria
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Abstract

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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L. A. Errico, M. Weissmann, M. Renteria. 2008-04-23. Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2. https://doi.org/10.1002/pssb.200304869

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