Electronic structure and optical properties of the Co-doped anatase TiO2 studied from first principles

Hongming Weng, Xiaoping Yang, Jinming Dong, H. Mizuseki, M. Kawasaki, Y. Kawazoe

研究成果: Article査読

168 被引用数 (Scopus)

抄録

The Co-doped anatase TiO2, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudopotential plane-wave formalism within the local-spin-density approximation, supplemented by the full-potential linear augmented plane-wave method. Emphasis is placed on the dependence of its electronic structures and linear optical properties on the Co-doping concentration and oxygen vacancy in the system in order to pursue the origin of its ferromagnetism. In the case of substitutional doping of Co for Ti, our calculated results are well consistent with the experimental data, showing that Co is in its low spin state. Also, it is shown that the oxygen vacancy enhances the ferromagnetism and has larger effect on both the electronic structure and optical properties than the Co-doping concentration only.

本文言語English
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
69
12
DOI
出版ステータスPublished - 2004 3月 30
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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