New magnetic topological materials from high-throughput search

Area of Science:

• Condensed Matter Physics
• Materials Science
• Quantum Materials

Background:

• Topological magnetic materials are crucial for next-generation electronics.
• Existing databases lack comprehensive, experimentally verified magnetic structures.
• High-throughput screening is essential for discovering novel quantum materials.

Purpose of the Study:

• To expand the Topological Magnetic Materials database with new, experimentally reported structures.
• To identify novel topological magnetic materials through first-principles calculations.
• To characterize the topological properties as a function of the Hubbard U parameter.

Main Methods:

• High-throughput computational screening of 522 new magnetic structures from MAGNDATA.
• First-principles electronic structure calculations.
• Topological characterization dependent on the Hubbard U parameter and spin-orbit coupling (SOC).

Main Results:

• Discovery of 250 topologically nontrivial magnetic materials, representing 47.89% of the screened set.
• Identification of diverse topological phases, including nodal line semimetals, topological insulators, axion insulators, Weyl semimetals, and symmetry-enforced semimetals.
• Detailed analysis of five exemplary materials: Mn2AlB2, CaMnSi, UAsS, CsMnF4, and FeCr2S4, showcasing distinct topological properties.

Conclusions:

• The study significantly expands the catalog of known topological magnetic materials.
• The findings provide a foundation for experimental realization and applications of novel quantum phenomena.
• The methodology enables efficient discovery of complex topological phases in magnetic systems.