In perovskite-type compounds, the interplay of cooperative Jahn-Teller effect, electronic correlations and orbital degree of freedom leads to intriguing properties. $\mathrm{ NaCrF_{ 3}}$ is a newly synthesized Jahn-Teller active fluoroperovskite where the $\mathrm{ CrF_{ 6}^{ 4-}}$ octahedrons are considerably distorted. Based on the first-principles calculation, we analyze its electronic structure and magnetic properties. Our numerical results show that the $\mathrm{ Cr^{ 2+}}$ 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 $\mathrm{ N\acute{ e}el}$ 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.
Categories: cond-mat.mtrl-sci