Electronic and magnetic properties of the Jahn-Teller active fluoride $\mathrm{NaCr}{\mathrm{F}}_3$ from first-principles calculations

Abstract

In perovskite-type compounds, the interplay of cooperative Jahn-Teller effect, electronic correlations and orbital degree of freedom leads to intriguing properties. $\mathrm{NaCr}{\mathrm{F}}_3$ is a newly synthesized Jahn-Teller active fluoroperovskite where the $\mathrm{Cr}{\mathrm{F}}_6^{4-}$ octahedrons are considerably distorted. Based on the first-principles calculation, we analyze its electronic structure and magnetic properties. Our numerical results show that the $\mathrm{C}{\mathrm{r}}^{2+}$ ions adopt the high-spin $t_{2g\uparrow }^3{e}_{g\uparrow }^1$ configuration with $G$-type orbital ordering. We also estimate the magnetic exchange couplings and find that the in-plane and interplanar nearest-neighbor interactions are ferromagnetic and antiferromagnetic, respectively. The ground state of this material is $A$-type antiferromagnetic, in agreement with the experiments. Reasonable Curie-Weiss and $\mathrm{N}\acute{\mathrm{e}}\mathrm{el}$ temperatures compared to the experiments are given by mean-field approximation theory. Our results give a complete explanation of its electronic structure, magnetic and orbital order, and help to further comprehend the behaviors of Jahn-Teller active perovskite-type fluoride.

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