Unrestricted Hartree-Fock study of transition-metal oxides: Spin and orbital ordering in perovskite-type lattice

T. Mizokawa*, A. Fujimori

*この研究の対応する著者

研究成果: Article査読

172 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)12880-12883
ページ数4
ジャーナルPhysical Review B
51
18
DOI
出版ステータスPublished - 1995
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学

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