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

被引：7

作者：

Novoselov, D. ^{[1
,2
]}

Korotin, Dm. M. ^{[1
]}

Anisimov, V. I. ^{[1
,2
]}

机构：

[1] Inst Met Phys, Ul S Kovalevskoi 18, Ekaterinburg 620990, Russia

[2] Ural Fed Univ, Ul Mira 19, Ekaterinburg 620002, Russia

来源：

JETP LETTERS | 2016年 / 103卷 / 09期

基金：

俄罗斯科学基金会;

关键词：

MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; SYSTEMS; DIMENSIONS;

D O I：

10.1134/S0021364016090125

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：573 / 576

页数：4

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