Abstract
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 language | English |
|---|---|
| Pages (from-to) | 12880-12883 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 51 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - 1995 |
| Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics