Tuning the van Hove singularities in AV${}_3$Sb${}_5$ (A = K, Rb, Cs) via pressure and doping

Abstract

We investigate the electronic structure of the new family of kagome metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs) using first-principles calculations. We analyze systematically the evolution of the van Hove singularities (vHss) across the entire family upon applied pressure and hole doping, specifically focusing on the two vHss closer to the Fermi energy. With pressure, these two saddle points shift away from the Fermi level. At the same time, the Fermi surface undergoes a large reconstruction with respect to the Sb bands while the V bands remain largely unchanged, pointing to the relevant role of the Sb atoms in the electronic structure of these materials. Upon hole doping, we find the opposite trend, where the saddle points move closer to the Fermi level for increasing dopings. All in all, we show how pressure and doping are indeed two mechanisms that can be used to tune the location of the two vHss closer to the Fermi level and can be exploited to tune different Fermi surface instabilities and associated orders.

12 pages, 11 figures, appendix

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• AV${}_3$Sb${}_5$ Kagome Superconductors: Progress and Future Directions
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• Pressure-induced dimensional crossover in a kagome superconductor
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• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• 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
• Intertwined van-Hove Singularities as a Mechanism for Loop Current Order in Kagome Metals
• Van Hove tuning of AV3Sb5 kagome metals under pressure and strain
• Tuning charge-density wave order and superconductivity in the kagome metals KV${}_3$Sb${}_{5-x}$Sn${}_x$ and RbV${}_3$Sb${}_{5-x}$Sn${}_x$
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Electronic properties of correlated kagomé metals AV${}_3$Sb${}_5$(A = K, Rb, Cs): A perspective
• Superconducting pairing symmetry in the kagome-lattice Hubbard model
• Orbital hybridization-driven charge density wave transition in CsV3Sb5 kagome superconductor
• A Nickelate Renaissance
• Effects of Nb Doping on the Charge-Density Wave and Electronic Correlations in the Kagome Metal Cs(V${}_{1-x}$Nb${}_x$)${}_3$Sb${}_5$
• Electronic Correlations and Evolution of the Charge-Density Wave in the Kagome Metals $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, Cs)
• Pressure evolution of electron dynamics in the superconducting kagome metal CsV${}_3$Sb${}_5$
• Effect of nonhydrostatic pressure on the superconducting kagome metal CsV${}_3$Sb${}_5$
• Kagome metals
• Tuning Superconductivity and Charge Density Wave Order in 2H-TaSe2 by Modulating the Van Hove Singularity
• Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor
• Enhanced nematicity emerging from higher-order van Hove singularities
• Origin of anomalous magnetotransport in kagome superconductors AV${}_3$Sb${}_5$ (A=K,Rb,Cs)
• Kagome materials $A$V${}_3$Sb${}_5$ ($A$=K,Rb,Cs): pairing symmetry and pressure-tuning studies
• Superconductivity and a van Hove singularity confined to the surface of a topological semimetal
• Inversion and Tunability of Van Hove Singularities in $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, and Cs) kagome metals
• Magnetic properties of pressurized CsV${}_3$Sb${}_5$ calculated by using a hybrid functional
• Evolution of charge correlations in the hole-doped kagome superconductor CsV${}_{3-x}$Ti${}_x$Sb${}_5$
• Nanoscale strain manipulation of smectic susceptibility in kagome superconductors
• Electronic inhomogeneity in Cs- and Sb-terminated surfaces of CsV${}_3$Sb${}_5$ probed by scanning photoemission spectromicroscopy
• Nonequilibrium control of kagome metals
• Incommensurate charge-stripe correlations in the kagome superconductor CsV${}_3$Sb${}_{5-x}$Sn${}_x$
• Hexagonal-to-base-centered-orthorhombic $4Q$ charge density wave order in kagome metals KV${}_3$Sb${}_5$, RbV${}_3$Sb${}_5$, and CsV${}_3$Sb${}_5$
• Enhanced Coupling of Superconductivity and Evolution of Gap Structure in CsV3Sb5 through Ta Doping
• Theory of unconventional magnetism in a Cu-based kagome metal