Catalog of topological phonon materials

• 成果类型: Article
• 署名作者: Xu, Yuanfeng; Vergniory, M. G.; Ma, Da-Shuai; Manes, Juan L.; Song, Zhi-Da; Bernevig, B. Andrei; Regnault, Nicolas; Elcoro, Luis
• 署名单位: Zhejiang University; Zhejiang University; Princeton University; Max Planck Society; Chongqing University; Chongqing University; University of Basque Country; Peking University; Basque Foundation for Science; Centre National de la Recherche Scientifique (CNRS); Universite Paris Cite; Sorbonne Universite; Universite PSL; Ecole Normale Superieure (ENS)
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-10408
• DOI: 10.1126/science.adf8458
• 发表日期: 2024-05-10
• 关键词: total-energy calculations; band representations; schemes; bulk

摘要

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.