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Unrestricted Hartree-Fock Study of Perovskite-Type Transition-Metal Oxides

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Spectroscopy of Mott Insulators and Correlated Metals

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 119))

Abstract

We have performed unrestricted Hartree-Fock (HF) calculations on a perovskite-type lattice model using parameters deduced from photoemission spectroscopy. We have studied the high-spin d4 (LaMnO3), low-spin d7 (RNiO3: R=rare earth) and d1 (RTiO3) compounds. A certain type of orbital polarization in the d4 high-spin system is favored through a Jahn-Teller distortion while that in the d7 system is not because of mixing between the t2g and eg orbitals through off-diagonal Coulomb terms. We have also investigated the effect of the GdFeO3-type lattice distortion on the magnetic structures and the magnitudes of the band gaps in RTiO3 andRNiO3. By including the self-eneigy which is calculated to second-order perturbation in U around the HF solutions, agreement with the photoemission spectra is improved.

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Authors and Affiliations

  1. Department of Physics, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113, Japan

    T. Mizokawa & A. Fujimori

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  1. T. Mizokawa
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  2. A. Fujimori
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© 1995 Springer-Verlag Berlin Heidelberg

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Mizokawa, T., Fujimori, A. (1995). Unrestricted Hartree-Fock Study of Perovskite-Type Transition-Metal Oxides. In: Spectroscopy of Mott Insulators and Correlated Metals. Springer Series in Solid-State Sciences, vol 119. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57834-2_10

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  • DOI: https://doi.org/10.1007/978-3-642-57834-2_10

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-63371-3

  • Online ISBN: 978-3-642-57834-2

  • eBook Packages: Springer Book Archive

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