Self-energy correction to unrestricted Hartree-Fock solutions of lattice models for 3d transition-metal oxides

Takashi Mizokawa, A. Fujimori

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

In order to explain the excitation properties of 3d 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
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number8
Publication statusPublished - 1996
Externally publishedYes

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Metallic compounds
Photoelectron spectroscopy
Oxides
Electronic structure
Transition metals
metal oxides
Charge transfer
Energy gap
transition metals
Experiments
energy
photoelectric emission
charge transfer
electronic structure
perturbation
causes
spectroscopy
excitation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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AB - In order to explain the excitation properties of 3d 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.

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