Computation and data driven discovery of topological phononic materials.

Area of Science:

• Condensed matter physics
• Materials science
• Quantum states

Background:

• Topological quantum states have opened new research avenues.
• Topological concepts are now extended to phonons, creating topological phononics (TPs).

Purpose of the Study:

• To computationally screen over 10,000 real materials for topological phononics (TPs).
• To classify and understand the mechanisms of various TP types.
• To identify novel materials for TP research and device applications.

Main Methods:

• High-throughput computational screening of materials.
• Data-driven analysis of topological properties.
• Classification of topological phononic materials into Weyl and nodal-line types.

Main Results:

• Discovery of 5014 topological phononic materials.
• Identification of 5014 TP materials, classified into Weyl and nodal-line (ring) types.
• Clarification of mechanisms for diverse TP types (Weyl, nodal-line, nodal-link, nodal-chain, nodal-net) and their correlations.
• Prediction of hourglass nodal net TPs in TeO3 and type-I Weyl TPs in LiCaAs.
• Observation of coexisting TP types in materials like ScZn.

Conclusions:

• This work significantly expands the library of known topological phononic materials.
• The findings enable in-depth structure-property relation studies for TPs.
• Opens new avenues for designing future devices based on topological phononics.