Correlations induced orbital ordering and cooperative Jahn-Teller distortion in the paramagnetic insulator KCrF${}_3$

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${}_3$.

References in corpus (5)

• Continuous-time Monte Carlo methods for quantum impurity models
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Mechanism of structural phase transitions in KCrF3
• KCrF_3: Electronic Structure, Magnetic and Orbital Ordering from First Principles

Cited by in corpus (1)

• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction