Kagome bands and magnetism in kagome monolayers
Phys. Rev. B 113, 155405 – Published 3 April, 2026
DOI: https://doi.org/10.1103/tmd3-whft
Abstract
Kagome lattices facilitate various quantum phases, yet in bulk materials, their kagome flat bands often interact with bulk bands, suppressing kagome electronic characteristics for hosting these phases. Here, we use density functional theory calculations to predict the geometric and electronic structures as well as the topological and magnetic properties of a series of kagome monolayers formed by mirror-twin-boundary (MTB) loops. We analyze 13 MTB-loop configurations of varying sizes and arrangements to assess their impacts on various properties. Within the intrinsic band gap of , we identify two sets of kagome bands, primarily originating from in-plane and out-of-plane Mo orbitals at MTB-loop edges and vertices, respectively. Four configurations exhibit superior stability in certain ranges of Te chemical potentials, respectively, while others show comparable stability. Among these configurations, four display band gaps and potentially nonzero topological invariants, suggesting possible topological phases, while the remaining two are metallic and feature Stoner magnetization. These findings guide the design of kagome-based two-dimensional materials with tunable electronic, topological, and magnetic properties.
