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.
J. E. Medvedeva et al., "Orbital Ordering in Paramagnetic LaMnO3 and KCuf3," Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 17, pp. 1724131-1724134, American Physical Society (APS), May 2002.
The definitive version is available at http://dx.doi.org/10.1103/PhysRevB.65.172413
Keywords and Phrases
Copper Derivative; Lanthanum; Manganese Derivative; Perovskite; Ab Initio Calculation; Calculation; Crystal Structure; Electron Transport; Magnetism; Molecular Interaction; Molecular Stability; Structure Analysis
International Standard Serial Number (ISSN)
Article - Journal
© 2002 American Physical Society (APS), All rights reserved.