论文标题
量子旋转液体和簇莫特绝缘子阶段在Mo $ $ _ {3} $ o $ _ {8} $磁铁
Quantum spin liquid and cluster Mott insulator phases in the Mo$_{3}$O$_{8}$ magnets
论文作者
论文摘要
我们在Mo $ $ _ {3} $ o $ $ _ {8} $ cluster Systems中揭示了很大程度上争论的磁性的微观来源。在考虑了Mo Atoms形成的各向异性Kagomé晶格上，以1/6的填充考虑了扩展的Hubbard模型，我们认为它的基态取决于动能与库洛姆库仑之间的竞争，该竞争是由cogomélattice lattice lattice to Mo $ $ $ $ $ _ $ _ $ clus $ clus $ clus $ cluls of Mo $ $ clus} $ clus $ clus $ cluls of Mo $ c. Based on first-principles calculations, we show that the strong interaction limit is realised in LiZn$_{2}$Mo$_{3}$O$_{8}$ revealing a plaquette charge order with unpaired spins at the resonating hexagons, whose origin is solely related to the opposite signs of intracluster and intercluster hoppings, in contrast to all previous scenarios.另一方面，两个li $ _ {2} $ inmo $ _ {3} $ o $ $ _ {8} $和li $ _ {2} $ scmo $ $ _ {3} $ o $ $ $ $ $ $ _ {8} $证明可以陷入较弱的交互作用限制的弱点，而这些电子属于Mo $ $ $ $ $ clus $ clus $ cl} $ clus of Electional the EctionAction local intaction Limition。虽然发现前者表现出远距离抗铁磁序，但后者更有可能显示出具有量子自旋液样激发的短距离顺序。我们的结果不仅重现了这些独特材料的大多数实验观察到的特征，而且还将有助于描述其他量子簇磁体中的各种特性。
We unveil the microscopic origin of largely debated magnetism in the Mo$_{3}$O$_{8}$ cluster systems. Upon considering an extended Hubbard model at 1/6 filling on the anisotropic kagomé lattice formed by the Mo atoms, we argue that its ground state is determined by the competition between kinetic energy and intersite Coulomb interactions, which is controlled by the trimerisation of the kagomé lattice into the Mo$_{3}$O$_{13}$ clusters. Based on first-principles calculations, we show that the strong interaction limit is realised in LiZn$_{2}$Mo$_{3}$O$_{8}$ revealing a plaquette charge order with unpaired spins at the resonating hexagons, whose origin is solely related to the opposite signs of intracluster and intercluster hoppings, in contrast to all previous scenarios. On the other hand, both Li$_{2}$InMo$_{3}$O$_{8}$ and Li$_{2}$ScMo$_{3}$O$_{8}$ are demonstrated to fall into the weak interaction limit where the electrons are well localised at the Mo$_{3}$O$_{13}$ clusters. While the former is found to exhibit long-range antiferromagnetic order, the latter is more likely to reveal short-range order with quantum spin liquid-like excitations. Our results not only reproduce most of the experimentally observed features of these unique materials, but will also help to describe various properties in other quantum cluster magnets.
