氢在自旋轨道纠缠量子液体候选物H $_3$ LiIr $_2$ O $_6$中的作用
Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H$_3$LiIr$_2$O$_6$
摘要：
受最近报道的H $_3$ LiIr $_2$ O $_6$作为自旋轨道纠缠量子液体的启发，我们通过结合密度泛函理论和非微扰精确对角化方法研究了其磁相互作用的微观性质.我们发现，虽然层间的O-H-O键的几何形状强烈影响局部磁耦合，这些债券可能会保持对称，由于大的零点波动的H位置。在这种情况下，估计的磁性模型接近铁磁，锯齿形和无公度螺旋订单之间的经典三临界点，这可能有助于缺乏磁有序。然而，我们也发现，取代H D（氘）以及无序引起的不均匀性不稳定的O-H/D-O键强烈修改本地磁耦合。这些结果表明，在H $_3$ LiIr $_2$ O $_6$的磁响应可能是敏感的化学计量和微观结构的样品，并强调了类似系统的氢的仔细处理的重要性。
英文摘要：
Motivated by recent reports of H$_3$LiIr$_2$O$_6$ as a spin-orbital-entangled quantum liquid, we investigate via a combination of density functional theory and non-perturbative exact diagonalization the microscopic nature of its magnetic interactions. We find that while the interlayer O-H-O bond geometry strongly affects the local magnetic couplings, these bonds are likely to remain symmetrical due to large zero-point fluctuations of the H positions. In this case, the estimated magnetic model lies close to the classical tricritical point between ferromagnetic, zigzag and incommensurate spiral orders, what may contribute to the lack of magnetic ordering. However, we also find that substitution of H by D (deuterium) as well as disorder-induced inhomogeneities destabilize the O-H/D-O bonds modifying strongly the local magnetic couplings. These results suggest that the magnetic response in H$_3$LiIr$_2$O$_6$ is likely sensitive to both the stoichiometry and microstructure of the samples and emphasize the importance of a careful treatment of hydrogen for similar systems.
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