Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO${}_3$

Abstract

We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO${}_3$. 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.

5 pages, 4 figures

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• Spin and orbital ordering in bilayer Sr${}_3$Cr${}_2$O${}_7$
• Competing Correlated Insulators in multi-orbital systems coupled to phonons
• Effect of spin-orbit coupling on spin and orbital ordering in Sr${}_{n+1}$Cr${}_n$O${}_{3n+1}$, $n=1,2$