Medium-Throughput Evaluation of Transport and Optical Responses in Altermagnets

TL;DR

This study develops a high-throughput computational workflow to evaluate transport and optical properties in approximately 150 altermagnetic compounds, revealing symmetry-constrained responses like the anomalous Hall effect and Kerr rotation.

Contribution

It introduces a systematic first-principles approach combining DFT, Wannier interpolation, and symmetry analysis for altermagnets, enabling efficient property evaluation.

Findings

Finite anomalous Hall response in VNb3S6

Giant Kerr rotation in CaIrO3

Large shift current in CuFeS2

Abstract

Altermagnets provide a promising platform for unconventional transport and optical responses beyond conventional ferromagnets and antiferromagnets. In this work, we develop a medium-throughput first-principles workflow to evaluate transport and optical properties in approximately 150 known altermagnetic compounds collected from the MAGNDATA database. By combining density functional theory, Wannier interpolation, and symmetry analysis, we investigate representative linear and nonlinear responses, including the anomalous Hall effect, magneto-optical Kerr effect, and bulk photovoltaic effect. We find that these responses are strongly constrained by magnetic symmetry and further shaped by spin-orbit coupling, band structure, and inversion symmetry breaking. Representative examples include a finite anomalous Hall response in metallic VNb3S6, giant Kerr rotation in insulating CaIrO3, and large shift current in non-centrosymmetric CuFeS2. These results establish a symmetry-guided route for identifying experimentally accessible fingerprints and functional transport properties in altermagnetic materials.