Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$

Abstract

First-principles density functional theory calculations are performed to understand the electronic structure and interaction parameters for recently discovered superconducting Kagome metal CsV${}_3$Sb${}_5$. A systematic analysis of the tight-binding parameters based on maximally localized Wannier function method demonstrates that the out-of-plane Sb${}^{\mathrm{out}}$-$p$ orbital is a key element in complete description of the three Van Hove singularity structures known in this material at $M$ point near the Fermi level. Further, the correlation strengths are also largely determined by Sb${}^{\mathrm{out}}$-$p$ states. Based on constrained random phase approximation, we find that on-site and inter-site interaction parameter are both significantly affected by the screening effect of Sb${}^{\mathrm{out}}$-$p$ orbitals. As the role of this previously unnoticed orbital state can be tuned or controlled by out-of-plane lattice parameters, we examine the electronic structure and particularly the evolution of Van Hove singularity points as a function of strain and pressure, which can serve as useful knobs to control the material properties.

9 pages, 3 figures

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Cited by in corpus (28)

• AV${}_3$Sb${}_5$ Kagome Superconductors: Progress and Future Directions
• Loop currents in $A$V${}_3$Sb${}_5$ kagome metals: multipolar and toroidal magnetic orders
• Microscopic nature of the charge-density wave in kagome superconductor RbV${}_3$Sb${}_5$
• Commensurate-to-incommensurate transition of charge-density-wave order and a possible quantum critical point in pressurized kagome metal CsV${}_3$Sb${}_5$
• Intertwined van-Hove Singularities as a Mechanism for Loop Current Order in Kagome Metals
• Evidence chain for time-reversal symmetry-breaking kagome superconductivity
• Novel three-dimensional Fermi surface and electron-correlation-induced charge density wave in FeGe
• Orbital hybridization-driven charge density wave transition in CsV3Sb5 kagome superconductor
• Impact of Sb degrees of freedom on the charge density wave phase diagram of the kagome metal CsV${}_3$Sb${}_5$
• Superconductivity from Orbital-Selective Electron-Phonon Coupling in $A{\mathrm{V}}_3{\mathrm{Sb}}_5$
• Effects of Nb Doping on the Charge-Density Wave and Electronic Correlations in the Kagome Metal Cs(V${}_{1-x}$Nb${}_x$)${}_3$Sb${}_5$
• Origin of $\pi$-shifted three-dimensional charge density waves in kagome metal AV${}_3$Sb${}_5$
• Electronic Correlations and Evolution of the Charge-Density Wave in the Kagome Metals $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, Cs)
• Spin Excitations and Flat Electronic Bands in a Cr-based Kagome Superconductor
• Kagome metals
• Origin of anomalous magnetotransport in kagome superconductors AV${}_3$Sb${}_5$ (A=K,Rb,Cs)
• Condensation of preformed charge density waves in kagome metals
• Orbital-selective charge-density wave in TaTe${}_4$
• Kagome KMn${}_3$Sb${}_5$ metal: Magnetism, lattice dynamics, and anomalous Hall conductivity
• Fully-gapped superconductivity with rotational symmetry breaking in pressurized kagome metal CsV${}_3$Sb${}_5$
• Electronic structure of $A$V${}_3$Sb${}_5$ kagome metals
• Inversion and Tunability of Van Hove Singularities in $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, and Cs) kagome metals
• Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs)
• Loop-current order through the kagome looking glass
• Recent progress in quantum spin liquids, fractional magnetization plateaus, and unconventional superconductivity in kagome lattices
• Evolution of charge correlations in the hole-doped kagome superconductor CsV${}_{3-x}$Ti${}_x$Sb${}_5$
• Role of On-site and Inter-site Coulomb Interactions in KV${}_3$Sb${}_5$: A first-principles DFT+$U$+$V$ study
• Charge-density waves in kagome-lattice extended Hubbard models at the van Hove filling