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The Co-doped anatase TiO$_{2}$, a recently discovered room-temperatureferromagnetic insulator, has been studied by the first-principles calculationsin the pseudo-potential plane-wave formalism within the local-spin-densityapproximation (LSDA), supplemented by the full-potential linear augmented planewave (FP-LAPW) method. Emphasis is placed on the dependence of its electronicstructures and linear optical properties on the Co-doping concentration andoxygen vacancy in the system in order to pursue the origin of itsferromagnetism. In the case of substitutional doping of Co for Ti, ourcalculated results are well consistent with the experimental data, showing thatCo is in its low spin state. Also, it is shown that the oxygen vacancy enhancesthe ferromagnetism and has larger effect on both the electronic structure andoptical properties than the Co-doping concentration only.Comment: 12 pages, 4 figure

physical review. b, condensed matter and materials physics

Electronic structure and optical properties of the Co-doped anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>studied from first principles

Electronic structure and optical properties of the Co-doped anataseTiO2studied from first principles