Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO3
Abstract
We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO3. Our calculations show that Hund's coupling is responsible for strong correlation effects, which are however not sufficient to turn the system insulating. A finite Jahn-Teller distortion lifting the orbital degeneracy is necessary to stabilize an insulating state with orbital ordering and consequent magnetic ordering.
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