Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation

TL;DR

This study systematically identifies 28 thermodynamically stable CsV3Sb5-like kagome materials from over a thousand candidates, expanding the potential for exploring quantum phenomena in these lattices.

Contribution

It introduces a large-scale first-principles screening method to discover new stable kagome materials similar to CsV3Sb5.

Findings

28 promising stable candidates identified

Materials categorized into five non-magnetic and three magnetic groups

Expanded phase space for quantum phenomena research in kagome lattices

Abstract

CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. In this work, 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 synthesized. Moreover, these compounds possess several identical 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.