Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations
T. Mizokawa and A. Fujimori
Phys. Rev. B 54, 5368 – Published 15 August 1996
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 3delectrons 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 3dtransition-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 , RVO3 , 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. © 1996 The American Physical Society.
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