RuX $_3$（X=Cl，Br，I）家族的电子和磁性：两个兄弟姐妹和一个表亲？
Electronic and magnetic properties of the RuX$_3$ (X=Cl, Br, I) family: Two siblings -- and a cousin?
摘要：
最近的金属行为在最近合成的RuI $_3$的报告的动机，在对比的莫特绝缘性质的积极讨论的$α$ -RuCl $_3$，以及RuBr $_3$，我们提出了详细的比较分析的电子和磁性的这个家庭的三卤化物。使用第一性原理计算和有效模型的考虑相结合，我们得出结论，RuI $_3$，类似于其他两个成员，是最有可能的莫特绝缘体的边缘，但小得多的磁矩和强大的磁挫折。我们预测，理想的原始晶体的RuI $_3$有一个几乎消失的传统的最近邻海森堡相互作用，是一个量子自旋液体的候选人可能不同的种类比Kitaev自旋液体。为了理解明显的矛盾，报告的电阻率$ρ$，我们分析了所有三种化合物的实验证据，并提出了一个方案，在现有的样品中观察到的金属丰度的RuI $_3$。此外，对于莫特绝缘体RuBr $_3$，我们得到了一个类似的形式，在许多讨论的$α$ -RuCl $_3$，并表明，这个哈密顿量是在RuBr $_3$的实验证据是一致的。
英文摘要：
Motivated by recent reports of metallic behavior in the recently synthesized RuI$_3$, in contrast to the Mott-insulating nature of the actively discussed $α$-RuCl$_3$, as well as RuBr$_3$, we present a detailed comparative analysis of the electronic and magnetic properties of this family of trihalides. Using a combination of first-principles calculations and effective-model considerations, we conclude that RuI$_3$, similarly to the other two members, is most probably on the verge of a Mott insulator, but with much smaller magnetic moments and a strong magnetic frustration. We predict the ideal pristine crystal of RuI$_3$ to have a nearly vanishing conventional nearest-neighbor Heisenberg interaction and to be a quantum spin liquid candidate of possibly different kind than the Kitaev spin liquid. In order to understand the apparent contradiction to the reported resistivity $ρ$, we analyze the experimental evidence for all three compounds and propose a scenario for the observed metallicity in existing samples of RuI$_3$. Furthermore, for the Mott insulator RuBr$_3$ we obtain a magnetic Hamiltonian of a similar form to that in the much discussed $α$-RuCl$_3$ and show that this Hamiltonian is in agreement with experimental evidence in RuBr$_3$.
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