论文标题
naruo $ _2 $：三角形设置中的Kitaev-Heisenberg交换
NaRuO$_2$: Kitaev-Heisenberg exchange in triangular-lattice setting
论文作者
论文摘要
Kitaev Exchange是一种新的量子磁性研究范式，以90 $^{\ CIRC} $ METAL-LIGAND-METAL LINKS，$ T_ {2G}^5 $过渡离子和可观的旋转式耦合。它正在蜂窝化合物中，但也在三角形晶格中进行了研究。虽然对于前者来说，到目前为止，Kitaev Intersite耦合是铁磁磁性的，但对于后者而言，情况尚不清楚。在这里，我们将交换机制固定，并确定$ t_ {2g}^5 $三角晶格材料naruo $ _2 $中的有效耦合常数，最近发现可容纳量子旋转液态基态。我们表明，与蜂窝化合物相比，特征性的三角形阳离子周围环境极大地影响了交换路径和有效的耦合参数，从而将Kitaev相互作用更改为抗fiferromagnetic。量子化学分析和随后的有效旋转模型计算提供了实验观察到的量子自旋液体的性质 - 似乎意味着有限的长距离交换，并且与铁磁秩序的非典型接近性与可观的铁磁性高磁性高磁性相关性有关。
Kitaev exchange, a new paradigm in quantum magnetism research, occurs for 90$^{\circ}$ metal-ligand-metal links, $t_{2g}^5$ transition ions, and sizable spin-orbit coupling. It is being studied in honeycomb compounds but also on triangular lattices. While for the former it is known by now that the Kitaev intersite couplings are ferromagnetic, for the latter the situation is unclear. Here we pin down the exchange mechanisms and determine the effective coupling constants in the $t_{2g}^5$ triangular-lattice material NaRuO$_2$, recently found to host a quantum spin liquid ground state. We show that, compared to honeycomb compounds, the characteristic triangular-lattice cation surroundings dramatically affect exchange paths and effective coupling parameters, changing the Kitaev interactions to antiferromagnetic. The quantum chemical analysis and subsequent effective spin model computations provide perspective onto the nature of the experimentally observed quantum spin liquid -- it seemingly implies finite longer-range exchange, and the atypical proximity to ferromagnetic order is related to sizable ferromagnetic Heisenberg nearest-neighbor couplings.
