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|Title:||Correlations Induced Orbital Ordering and Cooperative Jahn–Teller Distortion in the Paramagnetic Insulator KCrF3|
Korotin, D. M.
Anisimov, V. I.
|Publisher:||Maik Nauka-Interperiodica Publishing|
Pleiades Publishing Ltd
|Citation:||Novoselov D. Correlations Induced Orbital Ordering and Cooperative Jahn–Teller Distortion in the Paramagnetic Insulator KCrF3 / D. Novoselov, D. M. Korotin, V. I. Anisimov. — DOI 10.3390/su132413760 // JETP Letters. — 2016. — Vol. 103. — Iss. 9. — P. 573-576.|
|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. © 2016, Pleiades Publishing, Inc.|
|metadata.dc.description.sponsorship:||This work was supported by the Russian Science Foundation (project no. 14-22-00004).|
|RSCF project card:||14-22-00004|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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