Abstract
Ab initio studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO3 and KCuF3. We present an average spin state calculational scheme that allowed us to treat a paramagnetic state and to succesfully describe the experimental magnetic or orbital phase diagram of both LaMnO3 and KCuF3 in crystal structures when the Jahn-Teller distortions are neglected. Hence, we conclude that the orbital ordering in both compounds is purely electronic in origin.
| Original language | English |
|---|---|
| Article number | 172413 |
| Pages (from-to) | 1724131-1724134 |
| Number of pages | 4 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 65 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - May 1 2002 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Medvedeva, J. E., Medvedeva, J. E., Korotin, M. A., Anisimov, V. I., & Freeman, A. J. (2002). Orbital ordering in paramagnetic LaMnO3 and KCuF3. Physical Review B - Condensed Matter and Materials Physics, 65(17), 1724131-1724134. [172413]. https://doi.org/10.1103/PhysRevB.65.172413