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

被引:421
作者
Mizokawa, T
Fujimori, A
机构
[1] Department of Physics, University of Tokyo, Tokyo 113, Bunkyo-ku
来源
PHYSICAL REVIEW B | 1996年 / 54卷 / 08期
关键词
D O I
10.1103/PhysRevB.54.5368
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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 RTiO(3), RVO(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.
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页码:5368 / 5380
页数:13
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