Electronic and magnetic properties of the Jahn-Teller active fluoride NaCrF3 from first-principles calculations

In perovskite-type compounds, the interplay of the cooperative Jahn-Teller effect, electronic correlations, and orbital degrees of freedom leads to intriguing properties. NaCrF3 is a newly synthesized Jahn-Teller active fluoroperovskite where the CrF64- octahedrons are considerably distorted. Based on the first-principles calculation, we analyze its electronic structure and magnetic properties. Our numerical results show that the Cr2+ ions adopt the high-spin t(2g up arrow)(3)e(g up arrow)(1) configuration and the material exhibits 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. Our results give a complete explanation of its electronic structure and magnetic and orbital order, and help to further comprehend the behaviors of Jahn-Teller active perovskite-type fluoride.