Catalogue of topological electronic materials

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Chemistry

Background:

• Topological electronic materials exhibit unique bulk and boundary electronic properties.
• These materials hold promise for next-generation electronics and quantum computing.
• Identifying topological materials is challenging due to complex computational requirements.

Purpose of the Study:

• To develop an effective, efficient, and automated algorithm for diagnosing nontrivial band topology.
• To enable the large-scale identification of topological electronic materials.
• To facilitate the discovery of materials for advanced technological applications.

Main Methods:

• Developed an automated algorithm based on mappings between symmetry representations and topological invariants.
• Applied the algorithm to a crystal database of 39,519 nonmagnetic materials.
• Utilized computational tools for band structure analysis and topological property calculation.

Main Results:

• Identified 8,056 topologically nontrivial materials from the screened database.
• The algorithm effectively diagnoses nontrivial band topology in a large fraction of nonmagnetic materials.
• A searchable database with an interactive user interface has been created.

Conclusions:

• The developed algorithm significantly simplifies and accelerates the identification of topological materials.
• This work expands the known landscape of topological electronic materials.
• The findings pave the way for the practical application of topological materials in high-performance electronics and quantum computing.