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    Realization of Hopf-link structure in phonon spectra: A symmetry guided high-throughput investigation

    Houhao Wang1,2, Licheng Zhang1,2, Ruixi Pu1,2, Xiangang Wan1,2,3, and Feng Tang1,2,*

    • *Contact author: fengtang@nju.edu.cn

    Phys. Rev. Materials 9, 074203 – Published 15 July, 2025

    DOI: https://doi.org/10.1103/zvt2-yb2p

    Abstract

    The realization of a Hopf-link structure in the Brillouin zone is rather rare, which hinders comprehensive exploration and understanding of such exotic nodal loop geometry. We tabulated 141 space groups which could host a Hopf-link structure derived from band crossings in high-symmetry lines and then investigated the Phonon Database at Kyoto University, which contains 10 034 materials, to search for phonon realization of the Hopf-link nodal structure based on these space groups. We found that almost all the investigated materials have nodal loops or nodal chains, while only 113 materials can host a Hopf-link structure in phonon spectra, among which 8 representative materials are manually selected to showcase the relatively clean Hopf-link structure, including LiGaS2, LiInSe2, Ca2Al2Si(HO4)2, Ca7GeN6, Al(HO)3, NaNd(GaS2)4, Ga5(PS)3, and RbTh3F13. The visible phonon drumhead surface states corresponding to the nodal loops in Hopf-link structure are further demonstrated using Ga5(PS)3. The listed 113 crystalline materials provide a good platform for experimentalists to further explore the interesting properties related to the Hopf-link structure.

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