High-throughput calculations of antiferromagnets hosting anomalous transport phenomena

Abstract: We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their elevated N\'eel temperatures. We conduct systematic investigations of both stable and metastable magnetic configurations of these materials. Our findings reveal that 34 of these compounds exhibit antiferromagnetic structures with zero propagation vectors and magnetic symmetries identical to conventional ferromagnets, rendering them potentially invaluable for spintronics applications. By cross-referencing our predictions with the existing MAGNDATA database and published literature, we verify the reliability of our findings for 26 out of 28 compounds with partially or fully elucidated magnetic structures in the experiments. These results not only affirm the reliability of our scheme but also point to its potential for broader applicability in the ongoing quest for the discovery of new functional magnets.13