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VOLUME 103 (2016) | ISSUE 9 | PAGE 653
Correlations induced orbital ordering and cooperative Jahn-Teller distortion in the paramagnetic insulator KCrF3
DOI: 10.7868/S0370274X16090046
Abstract
We investigate the origin of the orbital ordering in the paramagnetic phase of KCrF3. All previous studies described structural parameters of the paramagnetic phase using a magnetic ordering in the compound. Our simulations of real paramagnetic KCrF3 were performed within an approach combining density functional theory and dynamical mean field theory (DFT+DMFT). As a result, it was found that the experimentally observed cooperative Jahn-Teller effect is successfully described in a lattice relaxation calculation for structure without any long-range magnetic ordering. It is established that the existence of the orbital ordering even in undistorted perovskite structure clearly confirms the electronic origin of the orbital ordering in KCrF3.