Orbital Ordering in Paramagnetic LaMnO₃ and KCuf₃

Author

Julia E. Medvedeva, Missouri University of Science and TechnologyFollow
Michael A. Korotin
Vladimir I. Anisimov
Arthur J. Freeman

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.

Recommended Citation

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

Department(s)

Physics

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)

0163-1829

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2002 American Physical Society (APS), All rights reserved.

Publication Date

01 May 2002