High-throughput calculations of magnetic topological materials

Area of Science:

• Condensed matter physics
• Materials science
• Quantum chemistry

Background:

• Discoveries of magnetic topological materials like semimetals and axion insulators drive solid-state research.
• Topological quantum chemistry aids in understanding and discovering paramagnetic topological materials.

Purpose of the Study:

• To conduct a high-throughput search for magnetic topological materials using first-principles calculations and magnetic topological quantum chemistry (MTQC).
• To identify novel topological phases and analyze topological trends under varying interactions.

Main Methods:

• Utilized the Magnetic Materials Database and first-principles calculations.
• Employed magnetic topological indices from MTQC and custom code for magnetic co-representations.
• Performed electronic structure calculations and topological phase diagrams with varying Hubbard potentials.

Main Results:

• Identified 130 enforced semimetals and topological insulators from 549 magnetic compounds.
• Discovered several new topological phases, including symmetry-indicated magnetic semimetals and 3D anomalous Hall insulators.
• Found that 60% of the identified topological materials exhibit interaction-sensitive topologies.

Conclusions:

• A comprehensive database of magnetic topological materials and open-source diagnostic tools have been generated.
• The study provides a foundation for future experimental investigations into magnetic topological materials.
• Highlights the importance of considering electronic interactions for predicting topological properties.