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.

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.

Included in

Physics Commons

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