Self-energy correction to unrestricted Hartree-Fock solutions of lattice models for transition-metal oxides

T. Mizokawa, A. Fujimori

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Abstract

In order to explain the excitation properties of (Formula presented) transition-metal oxides in a unified framework, we have performed second-order perturbation calculations of the self-energy corrections around the unrestricted Hartree-Fock solution of lattice models using the electronic-structure parameters deduced from photoemission spectroscopy. The self-energy modifies the magnitude of the band gap and causes substantial spectral weight transfer over a wide energy range both in insulating and metallic compounds of the Mott-Hubbard type as well as of the charge-transfer type, resulting in an improved agreement between theory and experiment.

Original languageEnglish
Pages (from-to)R4201-R4204
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number8
DOIs
Publication statusPublished - 1996 Jan 1

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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