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拓扑声子材料目录

Catalog of topological phonon materials.

作者信息

Xu Yuanfeng, Vergniory M G, Ma Da-Shuai, Mañes Juan L, Song Zhi-Da, Bernevig B Andrei, Regnault Nicolas, Elcoro Luis

机构信息

Center for Correlated Matter and School of Physics, Zhejiang University, Hangzhou 310058, China.

Department of Physics, Princeton University, Princeton, NJ 08544, USA.

出版信息

Science. 2024 May 10;384(6696):eadf8458. doi: 10.1126/science.adf8458.

Abstract

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.

摘要

声子在固态系统的许多性质中起着关键作用,预计拓扑声子可能会带来丰富且非常规的物理学现象。基于现有的声子材料数据库,我们为一万多种三维晶体材料编制了拓扑声子能带目录。利用拓扑量子化学,我们计算了声子数据库中材料的每个孤立声子能带集的能带表示、兼容性关系和能带拓扑。此外,我们计算了所有拓扑平凡能带的实空间不变量,并将它们分类为原子能带或受阻原子能带。我们挑选了一千多种“理想”的非平凡声子材料以推动未来的实验。这些数据集被用于构建拓扑声子数据库。

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