Screening Promising CsV3Sb5-Like Kagome Materials from Systematic First-Principles Evaluation

The CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconductivity. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. We enlarge this family of materials to 1386 compounds via element species substitution, and the further screening process suggests that 28 promising candidates have superior thermodynamic stability, hence they are highly likely to be synthesizable. Moreover, these compounds possess several unique electronic structures, and can be categorized into five non-magnetic and three magnetic groups accordingly. It is our hope that this work can greatly expand the viable phase space of the CsV3Sb5-like materials for investigating or tuning the novel quantum phenomena in kagome lattice.