Phonons play a crucial role in many properties of solid-state systems, and it is expected that topological phonons may lead to rich and unconventional physics. On the basis of the existing phonon materials databases, we have compiled a catalog of topological phonon bands for more than 10,000 three-dimensional crystalline materials. Using topological quantum chemistry, we calculated the band representations, compatibility relations, and band topologies of each isolated set of phonon bands for the materials in the phonon databases. Additionally, we calculated the real-space invariants for all the topologically trivial bands and classified them as atomic or obstructed atomic bands. We have selected more than 1000 “ideal” nontrivial phonon materials to motivate future experiments. The datasets were used to build the Topological Phonon Database.

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拓扑声子材料目录

声子在固态系统的许多性质中发挥着至关重要的作用，预计拓扑声子可能会带来丰富且非常规的物理学。在现有声子材料数据库的基础上，我们编制了超过10000种三维晶体材料的拓扑声子能带目录。使用拓扑量子化学，我们计算了声子数据库中材料的每组孤立的声子带的能带表示、兼容性关系和能带拓扑。此外，我们计算了所有拓扑平凡带的实空间不变量，并将它们分类为原子带或阻碍原子带。我们选择了 1000 多种“理想”的非平凡声子材料来激发未来的实验。这些数据集用于构建拓扑声子数据库。