Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures

Abstract

We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of calculations within the framework of the constrained random phase approximation, Wannier function representation of Coulomb matrix elements within some low energy Hilbert space and continuum medium electrostatics, which we call Wannier function continuum electrostatics (WFCE). For monolayer and bilayer graphene we reproduce full ab-initio calculations of the Coulomb matrix elements within an accuracy of $0.2$eV or better. We show that realistic Coulomb interactions in bilayer graphene can be manipulated on the eV scale by different dielectric and metallic environments. A comparison to electronic phase diagrams derived in [M. M. Scherer et al., Phys. Rev. B 85, 235408 (2012)] suggests that the electronic ground state of bilayer graphene is a layered antiferromagnet and remains surprisingly unaffected by these strong changes in the Coulomb interaction.

12 pages, 8 figures

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• Two Dimensional Atomic Crystals
• Two Dimensional Ir-Cluster Lattices on Moiré of Graphene with Ir(111)
• High-temperature superfluidity with indirect excitons in van der Waals heterostructures
• Enhancement of Carrier Mobility in Semiconductor Nanostructures by Dielectric Engineering
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Local Compressibility Measurements of Correlated States in Suspended Bilayer Graphene
• Competing Nematic, Anti-ferromagnetic and Spin-flux orders in the Ground State of Bilayer Graphene
• Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
• Antiferromagnetism in the Hubbard Model on the Bernal-stacked Honeycomb Bilayer
• Coulomb drag in graphene single layers separated by a thin spacer
• Electron-electron interactions in decoupled graphene layers
• Excitonic Instabilities and Insulating States in Bilayer Graphene

Cited by in corpus (54)

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• Observation of exciton redshift-blueshift crossover in monolayer WS2
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• Rigid band shifts in two-dimensional semiconductors through environmental screening
• Internal screening and dielectric engineering in magic-angle twisted bilayer graphene
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Competing Coulomb and electron-phonon interactions in NbS${}_2$
• Prospects and limitations of transition-metal dichalcogenide laser gain materials
• Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
• Excitation-induced transition to indirect band gaps in atomically thin transition metal dichalcogenide semiconductors
• Spin-fluctuation-induced pairing in twisted bilayer graphene
• Stability, phase transitions, and numerical breakdown of fractional Chern insulators in higher Chern bands of the Hofstadter model
• Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr
• Competition of density waves and quantum multicritical behavior in Dirac materials from functional renormalization
• Valley Plasmonics in the Dichalcogenides
• Turbulent hydrodynamics in strongly correlated Kagome metals
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• Inherited and flatband-induced ordering in twisted graphene bilayers
• Coulomb-Engineered Heterojunctions and Dynamical Screening in Transition Metal Dichalcogenide Monolayers
• Frequency-dependent substrate screening of excitons in atomically thin transition metal dichalcogenide semiconductors
• Functional renormalization group for a large moiré unit cell
• Realistic theory of electronic correlations in nanoscopic systems
• Band nesting and exciton spectrum in monolayer MoS${}_2$
• Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
• The Wannier Function Software Ecosystem for Materials Simulations
• Efficient vertex parametrization for the constrained functional renormalization group for effective low-energy interactions in multiband systems
• Exciton-exciton interactions in van der Waals heterobilayers
• Interplay of screening and superconductivity in low-dimensional materials
• Breakdown of the static dielectric screening approximation of Coulomb interactions in atomically thin semiconductors
• Trions in MoS${}_2$ are quantum superpositions of intra- and intervalley spin states
• Berry Curvature Signatures in Chiroptical Excitonic Transitions
• Non-invasive control of excitons in two-dimensional materials
• Coulomb Engineering of two-dimensional Mott materials
• Spin and Charge Fluctuation Induced Pairing in ABCB Tetralayer Graphene
• Screening Induced Crossover between Phonon- and Plasmon-Mediated Pairing in Layered Superconductors
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Plasmonic Waveguides from Coulomb-Engineered Two-Dimensional Metals
• Controlling magnetic frustration in 1T-TaS${}_2$ via Coulomb engineered long-range interactions
• Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene
• Persistence of charge ordering instability to Coulomb engineering in the excitonic insulator candidate TiSe${}_2$
• Optical properties, plasmons, and orbital Skyrme textures in twisted TMDs
• Quasiparticle gap renormalization driven by internal and external screening in a WS${}_2$ device
• Semiclassical theory for plasmons in two-dimensional inhomogeneous media
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Influence of hopping selfenergy and quasiparticle degradation on the antiferromagnetic ordering in the bilayer honeycomb Hubbard model
• Femtosecond concerted rotation of molecules on a 2D material interface
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional Semiconductors
• Magnetic ordering tendencies in hexagonal boron nitride-bilayer graphene moiré structures
• A bandmixing treatment for multiband-coupled systems via nonlinear-eigenvalue scenario
• Environmental Screening and Ligand-Field Effects to Magnetism in CrI${}_3$ Monolayer
• Engineering Hubbard models with gated two-dimensional moiré systems