Structural instability and charge modulations in the Kagome superconductor $A$V${}_3$Sb${}_5$

Abstract

Recently, both charge density wave (CDW) and superconductivity have been observed in Kagome compounds $A$V${}_3$Sb${}_5$. However, the nature of CDW that results in many novel charge modulations is still under hot debate. By means of the first-principles calculations, we discover two kinds of CDW states, the trimerized and hexamerized 2$\times$2 phase and dimerized 4$\times$1 phase existing in $A$V${}_3$Sb${}_5$. Our phonon excitation spectrum and electronic Lindhard function calculations reveal that the most intensive structural instability in $A$V${}_3$Sb${}_5$ originates from a combined in-plane vibration mode of V atoms through the electron-phonon coupling, rather than the Fermi surface nesting effect. Crucially, a metastable 4$\times$1 phase with V-V dimer pattern and twofold symmetric bowtie shaped charge modulation is revealed in CsV${}_3$Sb${}_5$, implying that both dimerization and trimerization exist in the V Kagome layers. These results provide essential understanding of CDW instability and new thoughts for the novel charge modulation patterns.

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• Monolayer Kagome Metals AV${}_3$Sb${}_5$
• Charge order in the kagome lattice Holstein model: A hybrid Monte Carlo study
• Pressure-dependent Electronic Superlattice in the Kagome-Superconductor CsV${}_3$Sb${}_5$
• Two-dimensional phase diagram of the charge density wave in doped CsV${}_3$Sb${}_5$
• Encoding innumerable charge density waves of FeGe into polymorphs of LiFe6Ge6
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$
• Quantum dephasing of kagome superconductivity
• Enhanced Coupling of Superconductivity and Evolution of Gap Structure in CsV3Sb5 through Ta Doping