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 |
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ページ(範囲) | 12880-12883 |
ページ数 | 4 |
ジャーナル | Physical Review B |
巻 | 51 |
号 | 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