Magnetism and band topology in Kagome magnets RT₆Sn₆ (T = V and Mn; R=Tb, Dy, Ho, Er, and Tm)

Rare-earth-containing Kagome-lattice magnets have recently emerged as a new platform for exploring the interplay between magnetism and topological electronic states.

In this study, we investigate the magnetism and band topology in RMn₆Sn₆ and RV₆Sn₆ systems with heavy rare-earth (R) atoms.

By combining ab initio calculations and analytical modeling, we provide a comprehensive explanation of the evolution of rare-earth magnetic anisotropy across the series, achieving full quantitative agreement with experimental data.

We have discovered the significant role played by higher-order crystal-field parameters and rare-earth magnetic anisotropy constants in these systems.

Furthermore, we discuss the effects of electron correlation on band structure and magnetism. Finally, we address the challenges and validity of ab initio approaches used to calculate rare-earth anisotropy in related systems.