TY - JOUR
T1 - Electronic structure and orbital ordering in perovskite-type 3d transition-metal oxides studied by Hartree-Fock band-structure calculations
AU - Mizokawa, T.
AU - Fujimori, A.
PY - 1996
Y1 - 1996
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 (Formula presented)-type distortions in R(Formula presented), R(Formula presented), R(Formula presented), and R(Formula presented) (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 (Formula presented)-type distortions in R(Formula presented), R(Formula presented), R(Formula presented), and R(Formula presented) (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
U2 - 10.1103/PhysRevB.54.5368
DO - 10.1103/PhysRevB.54.5368
M3 - Article
AN - SCOPUS:0000081596
VL - 54
SP - 5368
EP - 5380
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 8
ER -