### 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 GdFeO_{3}-type distortions in RTiO_{3}, AVO_{3}, RMnO_{3}, and RNiO_{3} (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 language | English |
---|---|

Pages (from-to) | 5368-5380 |

Number of pages | 13 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 54 |

Issue number | 8 |

Publication status | Published - 1996 Aug 15 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

**Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations.** / Mizokawa, Takashi; Fujimori, A.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 54, no. 8, pp. 5368-5380.

}

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.

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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 -