Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

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

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Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

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arxiv cond-mat/0112423 v2 pith:B4US52KH submitted 2001-12-22 cond-mat.str-el

J.E. Medvedeva , M.A. Korotin , V.I. Anisimov , A.J. Freeman This is my paper

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keywords orbitalorderingkcuflamnomagneticparamagneticschemestate

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abstract

{\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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