Origin of Charge Density Wave in Layered Kagome Metal CsV${}_3$Sb${}_5$

Abstract

Using first-principles calculations, we identify the origin of the observed charge density wave (CDW) formation in a layered kagome metal CsV${}_3$Sb${}_5$. It is revealed that the structural distortion of kagome lattice forming the trimeric and hexameric V atoms is accompanied by the stabilization of quasimolecular states, which gives rise to the opening of CDW gaps for the V-derived multibands lying around the Fermi level. This Jahn-Teller-like instability having the local lattice distortion and its derived quasimolecular states is a driving force of the CDW order. Specifically, the saddle points of multiple Dirac bands near the Fermi level, located at the $M$ point, are hybridized to disappear along the $k_z$ direction, therefore not supporting the widely accepted Peierls-like electronic instability due to Fermi surface nesting. It is further demonstrated that applied hydrostatic pressure significantly reduces the interlayer spacing to destabilize the quasimolecular states, leading to a disappearance of the CDW phase at a pressure of $\sim$2 GPa. The presently proposed underlying mechanism of the CDW order in CsV${}_3$Sb${}_5$ can also be applicable to other isostructural kagome lattices such as KV${}_3$Sb${}_5$ and RbV${}_3$Sb${}_5$.

References in corpus (24)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• CsV${}_3$Sb${}_5$: a ${\mathbb{Z}}_2$ topological kagome metal with a superconducting ground state
• Topological nodal line semimetals
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Unconventional Fermi surface instabilities in the Kagome Hubbard Model
• Charge density waves and electronic properties of superconducting kagome metals
• Superconductivity in the ${\mathbb{Z}}_2$ kagome metal KV${}_3$Sb${}_5$
• Double superconducting dome and triple enhancement of Tc in the kagome superconductor CsV3Sb5 under high pressure
• Concurrence of anomalous Hall effect and charge density wave in a superconducting topological kagome metal
• Three-dimensional charge density wave and robust zero-bias conductance peak inside the superconducting vortex core of a kagome superconductor CsV${}_3$Sb${}_5$
• Superconductivity and normal-state properties of kagome metal RbV3Sb5 single crystals
• Classification of Charge Density Waves Based on Their Nature
• Unusual competition of superconductivity and charge-density-wave state in a compressed topological kagome metal
• Observation of Unconventional Charge Density Wave without Acoustic Phonon Anomaly in Kagome Superconductors AV3Sb5 (A=Rb,Cs)
• Analysis of Charge Order in the Kagome Metal $A$V${}_3$Sb${}_5$ ($A=$K,Rb,Cs)
• Electronic instabilities of kagome metals: saddle points and Landau theory
• Electronic Nature of Charge Density Wave and Electron-Phonon Coupling in Kagome Superconductor KV${}_3$Sb${}_5$
• Complex charge density waves at Van Hove singularity on hexagonal lattices: Haldane-model phase diagram and potential realization in kagome metals ${\text{AV}}_3{\text{Sb}}_5$
• Pressure-induced Reemergence of Superconductivity in Topological Kagome Metal CsV3Sb5
• Theory of the charge-density wave in $A$V${}_3$Sb${}_5$ kagome metals
• Origin of the Charge Density Wave in the Kagome Metal CsV${}_3$Sb${}_5$ as Revealed by Optical Spectroscopy
• Multiple Energy Scales and Anisotropic Energy Gap in the Charge-Density-Wave Phase of Kagome Superconductor CsV3Sb5
• Emergence of new van Hove singularities in the charge density wave state of a topological kagome metal RbV3Sb5
• Coherent phonon spectroscopy and interlayer modulation of charge density wave order in the kagome metal CsV${}_3$Sb${}_5$

Cited by in corpus (21)

• Intertwined magnetism and charge density wave order in kagome FeGe
• Charge density wave order in kagome metal AV${}_3$Sb${}_5$ (A= Cs, Rb, K)
• Revealing the immediate formation of two-fold rotation symmetry in charge-density-wave state of Kagome superconductor CsV${}_3$Sb${}_5$ by optical polarization rotation measurement
• Theory of nematic charge orders in kagome metals
• The effect of the interlayer ordering on the Fermi surface of Kagome superconductor CsV${}_3$Sb${}_5$ revealed by quantum oscillations
• Fermiology and Origin of Tc Enhancement in a Kagome Superconductor Cs(V1-xNbx)3Sb5
• Dynamical Study of the Origin of the Charge Density Wave in $A$V${}_3$Sb${}_5$ ($A=$K, Rb, Cs) Compounds
• Van Hove tuning of AV3Sb5 kagome metals under pressure and strain
• Spectroscopic Evidence for a Three-Dimensional Charge Density Wave in Kagome Superconductor CsV${}_3$Sb${}_5$
• Electronic properties of correlated kagomé metals AV${}_3$Sb${}_5$(A = K, Rb, Cs): A perspective
• Polarity-dependent charge-density wave in a kagome superconductor CsV3Sb5
• Charge fluctuations above $T_{\mathrm{CDW}}$ revealed by glasslike thermal transport in kagome metals $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, Cs)
• Surface-termination-dependent electronic states in kagome superconductors AV3Sb5 (A = K, Rb, Cs) studied by micro-ARPES
• Structural instability and charge modulations in the Kagome superconductor $A$V${}_3$Sb${}_5$
• The kagome Hubbard model from a functional renormalization group perspective
• Charge density wave and superconductivity in the kagome metal CsV${}_3$Sb${}_5$ around a pressure-induced quantum critical point
• Charge order in the kagome lattice Holstein model: A hybrid Monte Carlo study
• Observation of anomalous amplitude modes in the kagome metal CsV${}_3$Sb${}_5$
• Truly local topological dynamics of driven defects in Chern insulator
• Tuning the Intrinsic Spin Hall Effect by Charge Density Wave Order in Topological Kagome Metals
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$