Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
arXiv:2311.02289 · doi:10.1103/PhysRevMaterials.8.054204
Abstract
The AV3Sb5 (A = K, Rb, Cs) kagome materials host an interplay of emergent phenomena including superconductivity, charge density wave states, and non-trivial electronic structure topology. The band structures of these materials exhibit a rich variety of features like Dirac crossings, saddle points associated with van Hove singularities, and flat bands prompting significant investigations into the in-plane electronic behavior. However, recent findings including the charge density wave ordering and effects due to pressure or chemical doping point to the importance of understanding interactions between kagome layers. Probing this c-axis electronic structure via experimental methods remains challenging due to limitations of the crystals and, therefore, rigorous computational approaches are necessary to study the interlayer interactions. Here we use first-principles approaches to study the electronic structure of CsV3Sb5 with emphasis on the kz dispersion. We find that the inclusion of nonlocal and dynamical many-body correlation has a substantial impact on the interlayer band structure. We present new band behavior that additionally supports the integration of symmetry in accurately plotting electronic structures and influences further analysis like the calculation of topological invariants.
arXiv comment9 pages, 4 figures
References in corpus (36)
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- Topological Order and the Quantum Spin Hall Effect
- Van der Waals Density Functional for General Geometries
- Topological Insulators in Three Dimensions
- Van der Waals density functionals applied to solids
- Topological Insulators with Inversion Symmetry
- A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
- Topological invariants of time-reversal-invariant band structures
- Topological quantum chemistry
- Colloquium: Topological Band Theory
- Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
- AFLOW: An automatic framework for high-throughput materials discovery
- Spin Liquid Ground State of the Kagome Heisenberg Model
- Multiple Dirac cones at the surface of the topological metal LaBi
- CsVSb: a topological kagome metal with a superconducting ground state
- SCAN+rVV10: A promising van der Waals density functional
- Topological insulator on the kagome lattice
- Superconductivity in the kagome metal KVSb
- Double superconducting dome and triple enhancement of Tc in the kagome superconductor CsV3Sb5 under high pressure
- Irvsp: to obtain irreducible representations of electronic states in the VASP
- Doped Kagome System as Exotic Superconductor
- Charge-order-assisted topological surface states and flat bands in the kagome superconductor CsVSb
- Fermi level tuning and double-dome superconductivity in the kagome metals CsVSbSn
- First Principles Calculations for Topological Quantum Materials
- Nonsymmorphic symmetry-required band crossings in topological semimetals
- Low-energy optical properties of the non-magnetic kagome metal CsVSb
- Z topology and superconductivity from symmetry lowering of a 3D Dirac Metal AuPb
- Structural evolution of the kagome superconductors VSb ( = K, Rb, and Cs) through charge density wave order
- Pressure-induced dimensional crossover in a kagome superconductor
- Role of Sb in the superconducting kagome metal CsVSb revealed by its anisotropic compression
- Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes
- Spectroscopic Evidence for a Three-Dimensional Charge Density Wave in Kagome Superconductor CsVSb
- 3D Fermi surfaces from charge order in layered CsVSb
- Dirac Nodal Lines and Nodal Loops in a Topological Kagome Superconductor CsVSb
- Z nontrivial topology of rare-earth binary oxide superconductor