Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2
- 8 July 2004
- journal article
- Published by Wiley in Physica Status Solidi (b)
- Vol. 241 (10) , 2399-2403
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.Keywords
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