High-throughput calculations of antiferromagnets hosting anomalous transport phenomena
arxiv(2024)
摘要
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 Néel 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
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