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

• Main Authors: Jiang, K. (Author), Jiang, Y. (Author), Liu, M. (Author), Lu, T. (Author), Meng, S. (Author), Wang, Y. (Author), Yu, Z. (Author)
• Format: Article
• Language: English
• Published: IOP Publishing Ltd 2022
• Subjects: Antimony compounds; Electronic structure; Electronic.structure; Element species; First principles; Kagome lattice; Kagome materials; Nonmagnetics; Phase space methods; Phase spaces; Quantum phenomena; Screening process; Species substitution
• Online Access: View Fulltext in Publisher

 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. © 2022 Chinese Physical Society and IOP Publishing Ltd.