Designing topological and correlated 2D magnetic states via superatomic lattice constructions of zirconium dichloride

Magnetic materials could realize the intriguing quantum anomalous Hall effect and metal-to-insulator transition when combined with band topology or electronic correlation, which have broad prospects in quantum information, spintronics, and valleytronics. Here, we propose the approach of designing novel two-dimensional (2D) magnetic states via d-orbital-based superatomic lattices. Specifically, we chose triangular zirconium dichloride disks as superatoms to construct the honeycomb superatomic lattices. Using first-principles calculations, we identified a series of 2D magnetic states with varying sizes of superatoms. We found the non-uniform stoichiometries and geometric effect of superatomic lattice give rise to spin-polarized charges arranged in different magnetic configurations, containing ferromagnetic coloring triangles, antiferromagnetic honeycomb, and ferromagnetic kagome lattices. Attractively, these magnetic states are endowed with nontrivial band topology or strong correlation, forming an ideal Chern insulator or antiferromagnetic Dirac Mott insulator. Our work not only reveals the potential of d-orbital-based superatoms for generating unusual magnetic configurations, but also supplies a new avenue for material engineering at the nanoscale.

Automated summary

We propose a method to design unconventional magnetic configurations in two-dimensional magnetic materials using d-orbital-based superatomic lattices. By calculating the non-uniform stoichiometries and geometric effects, we found that spin-polarized charges can arrange in different magnetic configurations, leading to nontrivial band topology or strong correlation. This work not only reveals the potential of d-orbital-based superatoms for generating unusual magnetic configurations, but also provides a new avenue for material engineering at the nanoscale.