Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

Details Orbital Ordering in Paramagnetic LaMnO3 and KCuF3 Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

2001-12-22

arxiv.org/abs/cond-mat/0112423v2

Phys. Rev. B, vol.65, p.172413-4 (2002)

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, 5 figures

Scientific paper

10.1103/PhysRevB.65.172413

{\it 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, LaMnO$_3$ and KCuF$_3$. We present a new Average Spin State (ASS) calculational scheme that allowed us to treat a paramagnetic state. Using this scheme, we succesfully described the experimental magnetic/orbital phase diagram of both LaMnO$_3$ and KCuF$_3$ 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.

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