A search model for topological insulators with high-throughput robustness descriptors

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Materials Science

Background:

• Topological insulators (TI) are a novel class of materials with significant potential in spintronics and quantum computing.
• High-quality, single-crystalline TI phases with large bandgaps are crucial for electronic device integration.
• Current discovery methods for TIs are often costly and rely on trial-and-error.

Purpose of the Study:

• To develop a reliable descriptor for predicting topological robustness and feasibility of candidate materials.
• To automate the discovery of new topological insulators.
• To explore novel classes of TI materials beyond conventional expectations.

Main Methods:

• Defined a new descriptor for topological robustness.
• Searched the aflowlib.org quantum materials repository using the descriptor.
• Employed high-throughput computational screening.

Main Results:

• Successfully identified 28 topological insulators, including previously known and novel compounds.
• Discovered peculiar ternary halides, such as Cs{Sn,Pb,Ge}{Cl,Br,I}(3).
• Demonstrated the effectiveness of the descriptor and computational approach in discovering TIs across five symmetry families.

Conclusions:

• The developed descriptor and high-throughput screening method significantly accelerate the discovery of topological insulators.
• This approach opens new avenues for identifying TIs in unexplored material systems.
• The findings facilitate the integration of topological insulators into advanced electronic applications.