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This article is cited in 5 scientific papers (total in 5 papers)
CONDENSED MATTER
Correlations induced orbital ordering and cooperative Jahn–Teller distortion in the paramagnetic insulator KCrF$_3$
D. Novoselovab, Dm. M. Korotinb, V. I. Anisimovab a Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
b Institute of Metal Physics, 620990 Yekaterinburg, Russia
Abstract:
We investigate the origin of the orbital ordering in the paramagnetic phase of KCrF$_3$. All previous studies described structural parameters of the paramagnetic phase using a magnetic ordering in the compound. Our simulations of real paramagnetic KCrF$_3$ 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 KCrF$_3$.
Received: 09.03.2016
Citation:
D. Novoselov, Dm. M. Korotin, V. I. Anisimov, “Correlations induced orbital ordering and cooperative Jahn–Teller distortion in the paramagnetic insulator KCrF$_3$”, Pis'ma v Zh. Èksper. Teoret. Fiz., 103:9 (2016), 653–656; JETP Letters, 103:9 (2016), 573–576
Linking options:
https://www.mathnet.ru/eng/jetpl4931 https://www.mathnet.ru/eng/jetpl/v103/i9/p653
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