Physical Sciences and Mathematics Commons^™

Orbital Ordering In Paramagnetic Lamno₃ And Kcuf₃, Julia E. Medvedeva, Michael A. Korotin, Vladimir I. Anisimov, Arthur J. Freeman

Physics Faculty Research & Creative Works

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.