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

Takashi Mizokawa, A. Fujimori

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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.

Original languageEnglish
Pages (from-to)12880-12883
Number of pages4
JournalPhysical Review B
Issue number18
Publication statusPublished - 1995
Externally publishedYes


ASJC Scopus subject areas

  • Condensed Matter Physics

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