Orbital ordering in paramagnetic LaMnO3 and KCuF3

J. E. Medvedeva, J. E. Medvedeva, M. A. Korotin, V. I. Anisimov, A. J. Freeman

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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 languageEnglish
Article number172413
Pages (from-to)1724131-1724134
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number17
DOIs
Publication statusPublished - 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