Theory of the charge-density wave in $A$V$_3$Sb$_5$ kagome metals

TL;DR

This paper develops a theoretical framework combining group theory and density-functional theory to understand the charge-density wave phases in $A$V$_3$Sb$_5$ kagome metals, revealing electronically-driven instabilities and complex coupled order parameters.

Contribution

It introduces a Landau free-energy model with a novel trilinear coupling for multiple CDW wave vectors, explaining experimental observations of symmetry-breaking phases.

Findings

Identification of three unstable phonon modes indicating an electronically-driven CDW.

Discovery of a trilinear coupling promoting simultaneous condensation of multiple CDWs.

Prediction of specific multi-$f{Q}$ CDW phases breaking sixfold symmetry.

Abstract

The family of metallic kagome compounds $A$V$_3$Sb$_5$ ($A$=K, Rb, Cs) was recently discovered to exhibit both superconductivity and charge order. The nature of the charge-density wave (CDW) phase is presently unsettled, which complicates the interpretation of the superconducting ground state. In this paper, we use group-theory and density-functional theory (DFT) to derive and solve a phenomenological Landau model for this CDW state. The DFT results reveal three unstable phonon modes with the same in-plane momentum but different out-of-plane momenta, whose frequencies depend strongly on the electronic temperature. This is indicative of an electronically-driven CDW, stabilized by features of the in-plane electronic dispersion. Motivated by the DFT analysis, we construct a Landau free-energy expansion for coupled CDW order parameters with wave-vectors at the $M$ and $L$ points of the hexagonal Brillouin zone. We find an unusual trilinear term coupling these different order parameters, which can promote the simultaneous condensation of both CDWs even if the two modes are not nearly-degenerate. We classify the different types of coupled multi-$\bf{Q}$ CDW orders, focusing on those that break the sixfold rotational symmetry and lead to a unit-cell doubling along all three crystallographic directions, as suggested by experiments. We determine a region in parameter space, characterized by large nonlinear Landau coefficients, where these phases - dubbed staggered tri-hexagonal and staggered Star-of-David - are the leading instabilities of the system. Finally, we discuss the implications of our results for the kagome metals.