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.
@article{arxiv.1602.05802,
title = {Correlations induced orbital ordering and cooperative Jahn-Teller distortion in the paramagnetic insulator KCrF$_3$},
author = {D. Novoselov and Dm. M. Korotin and V. I. Anisimov},
journal= {arXiv preprint arXiv:1602.05802},
year = {2016}
}