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

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.

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• The kagomé metals RbTi${}_3$Bi${}_5$ and CsTi${}_3$Bi${}_5$
• Theory of nematic charge orders in kagome metals
• Lu-H-N phase diagram from first-principles calculations
• Tunable van Hove singularity without structural instability in Kagome metal CsTi${}_3$Bi${}_5$
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• Electrical and thermal transport properties of kagome metals $A$Ti${}_3$Bi${}_5$ ($A$ = Rb, Cs)
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• Kagome KMn${}_3$Sb${}_5$ metal: Magnetism, lattice dynamics, and anomalous Hall conductivity
• Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials
• Flat bands and distinct density wave orders in correlated Kagome superconductor CsCr${}_3$Sb${}_5$
• Combinatorial exploration of quantum spin liquid candidates in the herbertsmithite material family
• High-throughput study of kagome compounds in the AV3Sb5 family