Bulletin of the American Physical Society
APS March Meeting 2023
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session M44: Topological Magnetic Textures
8:00 AM–11:00 AM,
Wednesday, March 8, 2023
Room: Room 316
Sponsoring Unit: DMP
Chair: Hong Li, Boston College
Abstract: M44.00001 : Ab initio magnetic structure prediction for topological magnets*
8:00 AM–8:36 AM
(Univ of Tokyo)
(Univ of Tokyo)
The approach based on cluster multipole moments was originally introduced to characterize the non-collinear magnetic structures in topological antiferromagnets such as Mn3Sn and Mn3Ge [2,3]. Although the uniform magnetization is vanishingly small in these materials, significant anomalous transverse transport phenomena such as the anomalous Hall effect , anomalous Nernst effect , and magnetooptical Kerr effect  have been observed. It has been shown that these phenomena can be described by octupolarization, i.e., a ferroic order of a cluster octupole moment [2,3].
Recently, we have shown that the multipole expansion of the spin configuration of magnets can be used in the ab initio magnetic structure prediction. Namely, we can systematically and efficiently make a list of initial guesses in the calculations based on spin density functional theory. In the benchmark calculation for magnets in the database (MAGNDATA), we demonstrated that the experimental magnetic structures of almost all magnets were successfully reproduced .
I will show that we can combine this method of magnetic structure prediction and the scheme of the high-throughput calculation with which we recently succeeded in finding ferromagnets showing a large anomalous Nernst effect  and make a database of anomalous transverse transport in antiferromagnets.
*This work was financially supported by JSPS KAKENHI (no. 19H05825, 21H04437, and 21H04990), JST-CREST (no. JPMJCR18T3), JST-Mirai Program (no. JPMJMI20A1).
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