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 Cs2CuCl2Br2 should contain elongated in the ab-plane CuCl4Br2 octahedra, in contrast to the experimentally observed compression in c-direction. We also predict that the spins on Cu2+ ions should be ferromagnetically ordered in ab-plane, while the exchange interaction along c-direction is small and its sign is uncertain.
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