Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2

Abstract

With the use of the density function calculations we show that the actual crystal structure of Cs${}_2$CuCl${}_2$Br${}_2$ should contain elongated in the $ab-$plane CuCl${}_4$Br${}_2$ octahedra, in contrast to the experimentally observed compression in $c-$direction. We also predict that the spins on Cu${}^{2+}$ ions should be ferromagnetically ordered in $ab-$plane, while the exchange interaction along $c-$direction is small and its sign is uncertain.

4 pages, 3 figures

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• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
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