论文标题
Jahn-Teller Active Fluoride的电子和磁力
Electronic and magnetic properties of the Jahn-Teller active fluoride $\mathrm{NaCrF_{3}}$ from first-principles calculations
论文作者
论文摘要
在钙钛矿型化合物中，合作jahn-teller效应，电子相关性和轨道自由度的相互作用会导致有趣的特性。 $ \ MATHRM {NACRF_ {3}} $是新合成的Jahn-Teller Active Fluoroperovskite，其中$ \ mathrm {Crf_ {6}^{4-}}} $ cost octahedrons被大大扭曲。根据第一原理的计算，我们分析了其电子结构和磁性。我们的数值结果表明，$ \ mathrm {cr^{2+}} $ ions采用高旋转$ t_ {2g \ uparrow}^{3} e_ {g \ uparrow}^{1} $ g $ -type orbital Orbital Ordering。我们还估计了磁交换耦合，并发现面内和平面间最近的邻居相互作用分别是铁磁和抗铁磁磁性。与实验一致，该材料的基态为$ type抗铁磁。与实验相比，合理的Curie-Weiss和$ \ Mathrm {N \急性{E} el} $温度是通过平均场近似理论给出的。我们的结果对其电子结构，磁性和轨道顺序提供了完整的解释，并有助于进一步理解Jahn-Teller Active Perovskite型氟化物的行为。
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.
