Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations

Takashi Mizokawa, A. Fujimori

Research output: Contribution to journalArticle

376 Citations (Scopus)

Abstract

We have studied transition-metal 3d-oxygen 2p lattice models, where full degeneracy of transition-metal 3d and oxygen 2p orbitals and on-site Coulomb and exchange interactions between 3d electrons are taken into account, by means of a spin- and orbital-unrestricted Hartree-Fock (HF) approximation. The electronic-structure parameters deduced from the cluster-model analyses of the photoemission spectra are used as input. We have applied this method to perovskite-type 3d transition-metal oxides, which exhibit various electrical and magnetic properties. It is shown that the HF results can explain the ground-state properties of insulating oxides. The relationship between spin- and orbital-ordered solutions and the Jahn-Teller-type and GdFeO3-type distortions in RTiO3, AVO3, RMnO3, and RNiO3 (R is a rare earth atom or Y) is extensively studied. Single-particle excitation spectra calculated using Koopmans' theorem give us an approximate but relevant picture on the electronic structure of the perovskite-type 3d transition-metal oxides. As a drawback, the HF calculations tend to overestimate the magnitude of the band gap compared with the experimental results and to predict some paramagnetic metals as antiferromagnetic insulators.

Original languageEnglish
Pages (from-to)5368-5380
Number of pages13
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number8
Publication statusPublished - 1996 Aug 15
Externally publishedYes

Fingerprint

Band structure
Perovskite
Oxides
Electronic structure
Transition metals
metal oxides
transition metals
electronic structure
orbitals
Hartree approximation
Oxygen
Exchange interactions
Photoemission
oxygen
Coulomb interactions
Ground state
Rare earths
Magnetic properties
Electric properties
Energy gap

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

@article{9d2e8dac447c428885e0b19be34087d4,
title = "Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations",
abstract = "We have studied transition-metal 3d-oxygen 2p lattice models, where full degeneracy of transition-metal 3d and oxygen 2p orbitals and on-site Coulomb and exchange interactions between 3d electrons are taken into account, by means of a spin- and orbital-unrestricted Hartree-Fock (HF) approximation. The electronic-structure parameters deduced from the cluster-model analyses of the photoemission spectra are used as input. We have applied this method to perovskite-type 3d transition-metal oxides, which exhibit various electrical and magnetic properties. It is shown that the HF results can explain the ground-state properties of insulating oxides. The relationship between spin- and orbital-ordered solutions and the Jahn-Teller-type and GdFeO3-type distortions in RTiO3, AVO3, RMnO3, and RNiO3 (R is a rare earth atom or Y) is extensively studied. Single-particle excitation spectra calculated using Koopmans' theorem give us an approximate but relevant picture on the electronic structure of the perovskite-type 3d transition-metal oxides. As a drawback, the HF calculations tend to overestimate the magnitude of the band gap compared with the experimental results and to predict some paramagnetic metals as antiferromagnetic insulators.",
author = "Takashi Mizokawa and A. Fujimori",
year = "1996",
month = "8",
day = "15",
language = "English",
volume = "54",
pages = "5368--5380",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "8",

}

TY - JOUR

T1 - Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations

AU - Mizokawa, Takashi

AU - Fujimori, A.

PY - 1996/8/15

Y1 - 1996/8/15

N2 - We have studied transition-metal 3d-oxygen 2p lattice models, where full degeneracy of transition-metal 3d and oxygen 2p orbitals and on-site Coulomb and exchange interactions between 3d electrons are taken into account, by means of a spin- and orbital-unrestricted Hartree-Fock (HF) approximation. The electronic-structure parameters deduced from the cluster-model analyses of the photoemission spectra are used as input. We have applied this method to perovskite-type 3d transition-metal oxides, which exhibit various electrical and magnetic properties. It is shown that the HF results can explain the ground-state properties of insulating oxides. The relationship between spin- and orbital-ordered solutions and the Jahn-Teller-type and GdFeO3-type distortions in RTiO3, AVO3, RMnO3, and RNiO3 (R is a rare earth atom or Y) is extensively studied. Single-particle excitation spectra calculated using Koopmans' theorem give us an approximate but relevant picture on the electronic structure of the perovskite-type 3d transition-metal oxides. As a drawback, the HF calculations tend to overestimate the magnitude of the band gap compared with the experimental results and to predict some paramagnetic metals as antiferromagnetic insulators.

AB - We have studied transition-metal 3d-oxygen 2p lattice models, where full degeneracy of transition-metal 3d and oxygen 2p orbitals and on-site Coulomb and exchange interactions between 3d electrons are taken into account, by means of a spin- and orbital-unrestricted Hartree-Fock (HF) approximation. The electronic-structure parameters deduced from the cluster-model analyses of the photoemission spectra are used as input. We have applied this method to perovskite-type 3d transition-metal oxides, which exhibit various electrical and magnetic properties. It is shown that the HF results can explain the ground-state properties of insulating oxides. The relationship between spin- and orbital-ordered solutions and the Jahn-Teller-type and GdFeO3-type distortions in RTiO3, AVO3, RMnO3, and RNiO3 (R is a rare earth atom or Y) is extensively studied. Single-particle excitation spectra calculated using Koopmans' theorem give us an approximate but relevant picture on the electronic structure of the perovskite-type 3d transition-metal oxides. As a drawback, the HF calculations tend to overestimate the magnitude of the band gap compared with the experimental results and to predict some paramagnetic metals as antiferromagnetic insulators.

UR - http://www.scopus.com/inward/record.url?scp=0000081596&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000081596&partnerID=8YFLogxK

M3 - Article

VL - 54

SP - 5368

EP - 5380

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 8

ER -