Different routes to charge disproportionation in perovskite-type Fe oxides

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

Different routes to charge disproportionation in perovskite-type Fe oxides

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

65 Citations (Scopus)

Abstract

Iron perovskites CaFeO₃ and La_0.33Sr_0.67FeO₃ 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 La_0.33Sr_0.67FeO₃. With decreasing temperature, a gradual decrease of the spectral weight near the Fermi level occurred in CaFeO₃ as in La_0.33Sr_0.67FeO₃ 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 La_0.33Sr_0.67FeO₃.

Original language	English
Article number	193103
Pages (from-to)	1931031-1931034
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	66
Issue number	19
Publication status	Published - 2002 Nov 15
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Cite this

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title = "Different routes to charge disproportionation in perovskite-type Fe oxides",

abstract = "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.",

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T1 - Different routes to charge disproportionation in perovskite-type Fe oxides

AU - Matsuno, J.

AU - Mizokawa, T.

AU - Fujimori, A.

AU - Takeda, Y.

AU - Kawasaki, S.

AU - Takano, M.

PY - 2002/11/15

Y1 - 2002/11/15

N2 - 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.

AB - 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.

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Different routes to charge disproportionation in perovskite-type Fe oxides

Abstract

ASJC Scopus subject areas

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