Realization of the Ruby Lattice Antiferromagnet in Layered Transition-Metal Fluorides
层状过渡金属氟化物中红宝石晶格反铁磁体的实现
Harald O. Jeschke, Daniel Guterding, Pratyay Ghosh
AI总结 本文通过层状过渡金属氟化物CsBaFe$_3$F$_{12}$和CsBaCr$_3$F$_{12}$实现了红宝石晶格反铁磁体,并利用DFT能量映射和经典蒙特卡洛模拟研究了其磁性质。
详情
- Comments
- 11+8 pages, 7+5 figures
红宝石晶格上的反铁磁体预计会呈现一系列奇异的涌现现象,但其材料实现一直难以捉摸。这里我们展示,含有Fe$^{3+}$和Cr$^{3+}$离子的层状过渡金属氟化物CsBaFe$_3$F$_{12}$和CsBaCr$_3$F$_{12}$实现了仅轻微畸变的红宝石晶格几何结构,自旋矩分别为$S=5/2$和$S=3/2$。通过DFT能量映射计算的微观哈密顿量主要由红宝石层内的短程反铁磁相互作用主导。经典蒙特卡洛模拟揭示了两种化合物中的强烈阻挫,六边形格点上具有局部奈尔关联,而由较弱的三角形链接主导不同的长程有序趋势。对于CsBaFe$_3$F$_{12}$,计算的热力学行为与实验报告的磁有序尺度一致。对于CsBaCr$_3$F$_{12}$,经典蒙特卡洛和Luttinger-Tisza分析揭示了竞争的低能有序波矢、强烈的有限尺寸敏感性以及向非公度有序的趋势。总体而言,我们的结果确立了这些氟化物作为实验可访问的红宝石晶格反铁磁体,并为未来的中子散射研究提供了定量预测。
The antiferromagnet on the ruby lattice is expected to host a range of exotic emergent phenomena, yet its material realization has remained elusive. Here we show that the layered transition metal fluorides CsBaFe$_3$F$_{12}$ and CsBaCr$_3$F$_{12}$ with Fe$^{3+}$ and Cr$^{3+}$ ions realize only slightly distorted ruby lattice geometries with spin moments $S=5/2$ and $S=3/2$, respectively. Their microscopic Hamiltonians, calculated with DFT energy mapping, are dominated by short-ranged antiferromagnetic interactions within the ruby layers. Classical Monte Carlo simulations reveal strong frustration in both compounds, with local Néel correlations on the hexagonal plaquettes and distinct long-range ordering tendencies governed by weaker triangular links. For CsBaFe$_3$F$_{12}$, the calculated thermodynamic behaviour is consistent with the experimentally reported magnetic ordering scale. For CsBaCr$_3$F$_{12}$, classical Monte Carlo and Luttinger-Tisza analysis reveal competing low-energy ordering wave vectors, strong finite-size sensitivity, and a tendency toward incommensurate order. Overall, our results establish these fluorides as experimentally accessible ruby-lattice antiferromagnets and provide quantitative predictions for future neutron-scattering studies.