Computation and data driven discovery of topological phononic materials

Ronghan Li,Qiang Zhu,Lei Wang,Stanley A Baronett,Dianzhong Li,Jiangxu Li,Yun Chen,Xing-Qiu Chen,Mingfeng Liu,Jiaxi Liu

doi:10.1038/s41467-021-21293-2

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.

Highlights

The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences
Similar to topological electronic nature, the crucial theorems and concepts of topology can be introduced to the field of phonons, called topological phononics (TPs)[23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43]
Our results reveal that TPs extensively exist in phonon spectra of many known materials, which can be classified into two main types of Weyl and nodal-line TPs

Summary

Introduction

The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. Once the phononic bands at a degenerate point have opposite nonzero Berry phases, such topological nontrivial degenerate points have to occur continuously by forming nodal-line (ring) TPs, due to the continuity of phonon wave function in the 3D momentum space.

Results

Conclusion