Computation and data driven discovery of topological phononic materials

Jiangxu Li, Jiaxi Liu, Stanley A. Baronett, Mingfeng Liu, Lei Wang, Ronghan Li, Yun Chen, Dianzhong Li, Qiang Zhu () and Xing-Qiu Chen ()
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Jiangxu Li: Chinese Academy of Sciences
Jiaxi Liu: Chinese Academy of Sciences
Stanley A. Baronett: University of Nevada
Mingfeng Liu: Chinese Academy of Sciences
Lei Wang: Chinese Academy of Sciences
Ronghan Li: Chinese Academy of Sciences
Yun Chen: Chinese Academy of Sciences
Dianzhong Li: Chinese Academy of Sciences
Qiang Zhu: University of Nevada
Xing-Qiu Chen: Chinese Academy of Sciences

Nature Communications, 2021, vol. 12, issue 1, 1-12

Abstract: Abstract The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological phononics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 real materials. We have discovered 5014 TP materials and grouped them into two main classes of Weyl and nodal-line (ring) TPs. We have clarified the physical mechanism for the occurrence of single Weyl, high degenerate Weyl, individual nodal-line (ring), nodal-link, nodal-chain, and nodal-net TPs in various materials and their mutual correlations. Among the phononic systems, we have predicted the hourglass nodal net TPs in TeO3, as well as the clean and single type-I Weyl TPs between the acoustic and optical branches in half-Heusler LiCaAs. In addition, we found that different types of TPs can coexist in many materials (such as ScZn). Their potential applications and experimental detections have been discussed. This work substantially increases the amount of TP materials, which enables an in-depth investigation of their structure-property relations and opens new avenues for future device design related to TPs.

Date: 2021
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DOI: 10.1038/s41467-021-21293-2

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