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 |
| Publication status | Published - May 1 2002 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Orbital ordering in paramagnetic LaMnO3 and KCuF3 . / Medvedeva, J. E.; Korotin, M. A.; Anisimov, V. I.; Freeman, Arthur J.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 17, 172413, 01.05.2002, p. 1724131-1724134.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Orbital ordering in paramagnetic LaMnO3 and KCuF3
AU - Medvedeva, J. E.
AU - Korotin, M. A.
AU - Anisimov, V. I.
AU - Freeman, Arthur J
PY - 2002/5/1
Y1 - 2002/5/1
N2 - 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.
AB - 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.
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M3 - Article
AN - SCOPUS:0036574135
VL - 65
SP - 1724131
EP - 1724134
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 17
M1 - 172413
ER -