Ab initio GW many-body effects in graphene

Abstract

We present an {\it ab initio} many-body GW calculation of the self-energy, the quasiparticle band plot and the spectral functions in free-standing undoped graphene. With respect to other approaches, we numerically take into account the full ionic and electronic structure of real graphene and we introduce electron-electron interaction and correlation effects from first principles. Both non-hermitian and also dynamical components of the self-energy are fully taken into account. With respect to DFT-LDA, the Fermi velocity is substantially renormalized and raised by a 17%, in better agreement with magnetotransport experiments. Furthermore, close to the Dirac point the linear dispersion is modified by the presence of a kink, as observed in ARPES experiments. Our calculations show that the kink is due to low-energy $\pi \to {\pi }^{\ast }$ single-particle excitations and to the $\pi$ plasmon. Finally, the GW self-energy does not open the band gap.

5 pages, 4 figures, 1 table

References in corpus (18)

• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Substrate-induced band gap opening in epitaxial graphene
• Non-Fermi liquid behaviour of electrons in the half-filled honeycomb lattice (A renormalization group approach)
• Marginal Fermi liquid behavior from 2d Coulomb interaction
• Origins of anomalous electronic structures of epitaxial graphene on silicon carbide
• Optical properties of graphene nanoribbons: the role of many-body effects
• The Role of Electron-electron Interactions in Graphene ARPES Spectra
• Linear plasmon dispersion in single-wall carbon nanotubes and the collective excitation spectrum of graphene
• Is Graphene a Fermi Liquid?
• Velocity Renormalization and Carrier Lifetime in Graphene from Electron-Phonon Interaction
• Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra
• Kinks in the dispersion of strongly correlated electrons
• Effect of electron-electron interactions on the conductivity of clean graphene
• Origin of the energy bandgap in epitaxial graphene
• Quasiparticle Chirality in Epitaxial Graphene Probed at the Nanometer Scale
• Departure from the conical dispersion in epitaxial graphene
• Many-body exchange-correlation effects in graphene

Cited by in corpus (82)

• Electron-Electron Interactions in Graphene: Current Status and Perspectives
• Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
• Raman spectroscopy study of rotated double-layer graphene: Misorientation-angle dependence of electronic structure
• Electron-electron interactions and doping dependence of the two-phonon Raman intensity in graphene
• Fermi velocity engineering in graphene by substrate modification
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Accurate electronic band gap of pure and functionalized graphane from GW calculations
• Giant edge state splitting at atomically precise zigzag edges
• Fully selfconsistent GW calculations for molecules
• The Interlayer Shear Modes in Twisted Multi-layer Graphenes: Interlayer coupling, Davydov Splitting and Intensity Resonance
• Density of states and zero Landau level probed through capacitance of graphene
• Many-body interactions in quasi-freestanding graphene
• Quasiparticle GW calculations for solids, molecules and 2D materials
• On the electronic structure of silicene on Ag substrate: strong hybridization effects
• Localized state and charge transfer in nitrogen-doped graphene
• Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• Electron-electron interaction and electron-hole asymmetry in bilayer graphene
• Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: A first-principles study
• The role of electron-electron interactions in two-dimensional Dirac fermions
• Angle-resolved photoemission spectra of graphene from first-principles calculations
• Evolving properties of two dimensional materials, from graphene to graphite
• Electronic Structure and Quasiparticle Band Gap of Silicene Structures
• First-Principles Study of Electron Linewidths in Graphene
• Vacancy in graphene: insight on magnetic properties from theoretical modeling
• Vacancy in graphene: insight on magnetic properties from theoretical modeling
• Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V
• Dielectric screening of the Kohn anomaly of graphene on hexagonal boron nitride
• First-principles Theory of Nonlocal Screening in Graphene
• A many-body GW+BSE investigation of electronic and optical properties of C2N
• Energy bands of atomic monolayers of various materials: Possibility of energy gap engineering
• Pseudospin Order in Monolayer, Bilayer, and Double-Layer Graphene
• Quantitative Molecular Orbital Energies within a $G_0{W}_0$ Approximation
• Anisotropic plasmons, excitons and electron energy loss spectroscopy of phosphorene
• Spin-resolved Quantum Interference in Graphene
• Theory of the Raman spectrum of rotated double-layer graphene
• High-order harmonic generation in graphene: nonlinear coupling of intra and interband transitions
• Light-induced anomalous Hall effect in massless Dirac fermion systems and topological insulators with dissipation
• Dynamic polarization of graphene by moving external charges: random phase approximation
• Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory
• Scattering resonances in graphene
• Symmetry classification of energy bands in graphene
• Electron-Phonon Coupling in Highly-Screened Graphene
• Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation
• The graphene/n-Ge(110) interface: structure, doping, and electronic properties
• Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
• Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers
• Benchmarking GW against exact diagonalization for semi-empirical models
• Dynamically screened vertex correction to $GW$
• Stratified Graphene-Noble Metal Systems for Low-Loss Plasmonics Applications
• The effect of sublattice symmetry breaking on the electronic properties of a doped graphene
• DFT screened-exchange approach for investigating electronical properties of graphene-related materials
• Quasiparticle energy bands and Fermi surfaces of monolayer NbSe${}_2$
• Anisotropic RKKY interaction in spin polarized graphene
• Simple eigenvalue-self-consistent $\bar{\Delta }G{W}_0$
• Application of sodium-ion-based solid electrolyte in electrostatic tuning of carrier density in graphene
• Manifestation of nonlocal electron-electron interaction in graphene
• Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS
• Core level spectra in XPS of pristine and doped graphene
• Control over band structure and tunneling in Bilayer Graphene induced by velocity engineering
• Angle-dependent electron confinement in graphene moiré superlattices
• Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Dependence of atomic arrangement on length of flat bands in zigzag BC2N nanoribbons
• Nonlinear electric conductivity and THz-induced charge transport in graphene
• Reshaped Weyl fermionic dispersions driven by Coulomb interactions in MoTe2
• GW effects on the topology of type-II Dirac cones in NiTe${}_2$, PtSe${}_2$ and PtTe${}_2$
• Efficient n-type Doping in Epitaxial Graphene through Strong Lateral Orbital Hybridization of Ti Adsorbate
• Spin polarization dependence of quasiparticle properties in graphene
• Electrically Tunable Fine Structure of Negatively Charged Excitons in Gated Bilayer Graphene Quantum Dots
• Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
• The importance of sigma bonding electrons for the accurate description of electron correlation in graphene
• Local electronic properties of the graphene-protected giant Rashba-split BiAg${}_2$ surface
• Deep-learning design of graphene metasurfaces for quantum control and Dirac electron holography
• Tunable wavevector filtering in borophane based normal metal-barrier-normal metal junctions
• Quasiparticle Electronic Structure of Two-Dimensional Heterotriangulene-Based Covalent Organic Frameworks Adsorbed on Au(111)
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• On aspects of self-consistency in the Dyson-Schwinger approach to QED and λ(ϕ^\star ϕ)^2 theories
• Intrinsic and extrinsic effects on intraband optical conductivity of hot carriers in photoexcited graphene
• Effect of asymmetric Fermi velocity on trigonally warped spectrum of bilayer graphene
• The infrared spectra of ABC-stacking tri- and tetra-layer graphenes studied by first-principles calculations
• Magnetically tuned topological phase in graphene nanoribbon heterojunctions