Different routes to charge disproportionation in perovskites-type Fe oxides

Details Different routes to charge disproportionation in perovskites-type Fe oxides Different routes to charge disproportionation in perovskites-type Fe oxides

2002-07-10

arxiv.org/abs/cond-mat/0207250v1

Phys. Rev. B 66, 193103 (2002)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 4 figures

Scientific paper

10.1103/PhysRevB.66.193103

Iron perovskites CaFeO_3 and La_{0.33}Sr_{0.67}FeO_3 show charge disproportionation, resulting in charge-ordered states with Fe^{3+}:Fe^{5+} =1:1 and =2:1, respectively. We have made photoemission and unrestricted Hartree-Fock band-structure calculation of CaFeO_3 and compared it with La_{0.33}Sr_{0.67}FeO_3. With decreasing temperature, a gradual decrease of the spectral weight near the Fermi level occurred in CaFeO_3 as in La_{0.33}Sr_{0.67}FeO_3 although lattice distortion occurs only in CaFeO_3. Hartree-Fock calculations have indicated that both the breathing and tilting distortions are necessary to induce the charge disproportionation in CaFeO_3, while no lattice distortion is necessary for the charge disproportionation in La_{0.33}Sr_{0.67}FeO_3.

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