High-Throughput Screening and Automated Processing toward Novel Topological Insulators

The bottleneck of current studies on topological insulators is to identify better materials that can be fabricated into devices more feasibly. To search for novel topological materials, we developed a high-throughput framework that can be utilized to screen for candidates with known crystal structures and further showcase topological properties based on automated construction of Wannier functions. We have applied our methods to ternary compounds of Bi, Sb, and nitrides as a representative sample. The topological properties are characterized by the surface states, verified by auxiliary evaluation of the Z₂ topological invariant. We successfully identified seven topological insulators. Our work paves the way to design novel topological materials.