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), vol. 65, no. 17, pp. 1724131 - 1724134, American Physical Society (APS), May 2002.
The definitive version is available at https://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.
01 May 2002