Large kagome family candidates with topological superconductivity and charge density waves

Xin-Wei Yi; Xing-Yu Ma; Zhen Zhang; Zheng-Wei Liao; Jing-Yang You; Gang Su

doi:10.1103/PhysRevB.106.L220505

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Large kagome family candidates with topological superconductivity and charge density waves

Xin-Wei Yi, Xing-Yu Ma, Zhen Zhang, Zheng-Wei Liao, Jing-Yang You, Gang Su

DOI 10.1103/PhysRevB.106.L220505 · Physical Review B

T1

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Abstract

A group of recently discovered nonmagnetic metal kagome structures AV3Sb5 (A = K, Rb, Cs) has aroused widespread interest both experimentally and theoretically due to their unusual charge density wave (CDW) and intertwined superconductivity. However, they all possess weak electron-phonon coupling (EPC) and low superconducting transition temperature Tc. Here, we perform high-throughput first-principles calculations on such kagome candidates with AV3Sb5 prototype structure, and propose 24 dynamically stable kagome metals. The calculation based on Bardeen-Cooper-Schrieffer theory shows that most of these metals are superconductors with much stronger EPC than the reported AV3Sb5 materials, and their Tc are between 0.3 and 5.0 K. Moreover, several compounds, such as KZr3Pb5 with the highest Tc, are identified as Z2 topological metals with clear Dirac cone topological surface states near the Fermi level. In addition, we take NaZr3As5 as an example to demonstrate the possible CDW phases. Our results provide rich platforms for exploring various physics with the kagome structure, in which the coexistence of superconductivity and the nontrivial topological nature provides promising insights for the discovery of topological superconductors.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
KNb3Sn5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.102	Pressure unresolved	unknown
CsRu3Ge5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.353	Pressure unresolved	unknown
RbTi3Bi5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.719	Pressure unresolved	unknown
CsTi3Bi5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.316	Pressure unresolved	unknown
KTi3Pb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.039	Pressure unresolved	unknown
RbTi3Pb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1.857	Pressure unresolved	unknown
KTi3Sn5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.974	Pressure unresolved	unknown
RbTi3Sn5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.961	Pressure unresolved	unknown
CsTi3Sn5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1.375	Pressure unresolved	unknown
CsZr3As5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.289	Pressure unresolved	unknown
KZr3Pb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	5.027	Pressure unresolved	unknown
RbZr3Pb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.154	Pressure unresolved	unknown
CsZr3Pb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.438	Pressure unresolved	unknown
CsZr3Te5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1.266	Pressure unresolved	unknown
KV3Sb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.93	Pressure not reported	unknown
RbV3Sb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.92	Pressure not reported	unknown
CsV3Sb5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.5	Pressure not reported	unknown