TY - JOUR
T1 - Unrestricted Hartree-Fock study of transition-metal oxides
T2 - Spin and orbital ordering in perovskite-type lattice
AU - Mizokawa, T.
AU - Fujimori, A.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1995
Y1 - 1995
N2 - We have performed spin- and orbital-unrestricted Hartree-Fock calculations on a realistic perovskite-type lattice model using electronic-structure parameters deduced from photoemission spectroscopy. For high-spin d4 LaMnO3, alternating (3x2-r2)/(3y2-r2) orbital ordering is stabilized by Jahn-Teller distortion whereas for low-spin d7 RNiO3 (R is a rare earth), such a stabilization is suppressed by t2g-eg mixing caused by off-diagonal Coulomb terms. We have also studied the effect of GdFeO3-type lattice distortion on the magnetic structures and the band gaps of RNiO3 and RTiO3.
AB - We have performed spin- and orbital-unrestricted Hartree-Fock calculations on a realistic perovskite-type lattice model using electronic-structure parameters deduced from photoemission spectroscopy. For high-spin d4 LaMnO3, alternating (3x2-r2)/(3y2-r2) orbital ordering is stabilized by Jahn-Teller distortion whereas for low-spin d7 RNiO3 (R is a rare earth), such a stabilization is suppressed by t2g-eg mixing caused by off-diagonal Coulomb terms. We have also studied the effect of GdFeO3-type lattice distortion on the magnetic structures and the band gaps of RNiO3 and RTiO3.
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U2 - 10.1103/PhysRevB.51.12880
DO - 10.1103/PhysRevB.51.12880
M3 - Article
AN - SCOPUS:0000562037
VL - 51
SP - 12880
EP - 12883
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 18
ER -