Chemical Rules for Stacked Kagome and Honeycomb Topological Semimetals

Abstract

We study the chemical rules for predicting and understanding topological states in stacked kagome and honeycomb lattices in both analytical and numerical ways. Starting with a minimal five‐band tight‐binding model, we sort out all the topological states into five groups, which are determined by the interlayer and intralayer hopping parameters. Combined with the model, we design an algorithm to obtain a series of experimentally synthesized topological semimetals with kagome and honeycomb layers, i.e., IAMX family (IA = Alkali metal element, M = Rare earth metal element, X = Carbon group element), in the inorganic crystal structure database. A follow‐up high‐throughput calculation shows that IAMX family materials are all nodal‐line semimetals and they will be Weyl semimetals after taking spin‐orbit coupling into consideration. To have further insights into the topology of the IAMX family, a detailed chemical rule analysis is carried out on the high‐throughput calculations, including the lattice constants of the structure, intralayer and interlayer couplings, bond strengths, electronegativity, and so on, which are consistent with our tight‐binding model. our study provides a way to discover and modulate topological properties in stacked kagome and honeycomb crystals and offers candidates for studying topology‐related properties like topological superconductors and axion insulators.