High-Throughput Screening and Automated Processing toward Novel Topological Insulators.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Materials Science

Background:

• Identifying novel topological insulators is crucial for advancing quantum computing and spintronics.
• Current material discovery methods face challenges in scalability and feasibility for device fabrication.

Purpose of the Study:

• To develop and apply a high-throughput computational framework for screening potential topological insulator materials.
• To identify novel topological materials with promising properties for practical applications.

Main Methods:

• Automated construction of Wannier functions to showcase topological properties.
• High-throughput screening of ternary compounds (Bi, Sb, and nitrides) with known crystal structures.
• Characterization of topological properties via surface states and Z2 topological invariant evaluation.

Main Results:

• Successfully identified seven novel topological insulators from the screened ternary compounds.
• Demonstrated the framework's capability to predict topological properties.
• Validated topological surface states through Z2 invariant calculations.

Conclusions:

• The developed high-throughput framework is effective for discovering new topological insulators.
• The identified materials offer potential for future device applications.
• This approach accelerates the design and discovery of novel topological materials.