Correlations induced orbital ordering and cooperative Jahn–Teller distortion in the paramagnetic insulator KCrF3

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.