Different routes to charge disproportionation in perovskite-type Fe oxides

J. Matsuno, T. Mizokawa, A. Fujimori, Y. Takeda, S. Kawasaki, M. Takano

研究成果: Article

59 引用 (Scopus)

抜粋

Iron perovskites CaFeO3 and La0.33Sr0.67FeO3 show charge disproportionation, resulting in charge-ordered states with Fe3+:Fe5+ = 1: 1 and =2: 1, respectively. We have made photoemission and unrestricted Hartree-Fock band-structure calculations of CaFeO3 and compared it with La0.33Sr0.67FeO3. With decreasing temperature, a gradual decrease of the spectral weight near the Fermi level occurred in CaFeO3 as in La0.33Sr0.67FeO3 although lattice distortion occurs only in CaFeO3. Hartree-Fock calculations have indicated that both the breathing and tilting distortions are necessary to induce the charge disproportionation in CaFeO3, while no lattice distortion is necessary for the charge disproportionation in La0.33Sr0.67FeO3.

元の言語English
記事番号193103
ページ(範囲)1931031-1931034
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
66
発行部数19
出版物ステータスPublished - 2002 11 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Matsuno, J., Mizokawa, T., Fujimori, A., Takeda, Y., Kawasaki, S., & Takano, M. (2002). Different routes to charge disproportionation in perovskite-type Fe oxides. Physical Review B - Condensed Matter and Materials Physics, 66(19), 1931031-1931034. [193103].