2,490 research outputs found
Velocity renormalization and anomalous quasiparticle dispersion in extrinsic graphene
Using many-body diagrammatic perturbation theory we consider carrier density-
and substrate-dependent many-body renormalization of doped or gated graphene
induced by Coulombic electron-electron interaction effects. We quantitatively
calculate the many-body spectral function, the renormalized quasiparticle
energy dispersion, and the renormalized graphene velocity using the
leading-order self-energy in the dynamically screened Coulomb interaction
within the ring diagram approximation. We predict experimentally detectable
many-body signatures, which are enhanced as the carrier density and the
substrate dielectric constant are reduced, finding an intriguing instability in
the graphene excitation spectrum at low wave vectors where interaction
completely destroys all particle-like features of the noninteracting linear
dispersion. We also make experimentally relevant quantitative predictions about
the carrier density and wave-vector dependence of graphene velocity
renormalization induced by electron-electron interaction. We compare on-shell
and off-shell self-energy approximations within the ring diagram approximation,
finding a substantial quantitative difference between their predicted velocity
renormalization corrections in spite of the generally weak-coupling nature of
interaction in graphene.Comment: 9 pages, 6 figure
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
The electronic structure of benzene on graphite (0001) is computed using the
GW approximation for the electron self-energy. The benzene quasiparticle energy
gap is predicted to be 7.2 eV on graphite, substantially reduced from its
calculated gas-phase value of 10.5 eV. This decrease is caused by a change in
electronic correlation energy, an effect completely absent from the
corresponding Kohn-Sham gap. For weakly-coupled molecules, this correlation
energy change is seen to be well described by a surface polarization effect. A
classical image potential model illustrates trends for other conjugated
molecules on graphite.Comment: 4 pages, 3 figures, 2 table
Screened Interaction and Self-Energy in an Infinitesimally Polarized Electron Gas via the Kukkonen-Overhauser Method
The screened electron-electron interaction and the
electron self-energy in an infinitesimally polarized electron gas are derived
by extending the approach of Kukkonen and Overhauser. Various quantities in the
expression for are identified in terms of the relevant
response functions of the electron gas. The self-energy is obtained from
by making use of the GW method which in this case
represents a consistent approximation. Contact with previous calculations is
made.Comment: 7 page
A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
We propose a new class of materials, which can be viewed as graphene
derivatives involving Group IA or Group VIIA elements, forming what we refer to
as graphXene. We show that in several cases large band gaps can be found to
open up, whereas in other cases a semimetallic behavior is found. Formation
energies indicate that under ambient conditions, sp and mixed sp/sp
systems will form. The results presented allow us to propose that by careful
tuning of the relative concentration of the adsorbed atoms, it should be
possible to tune the band gap of graphXene to take any value between 0 and 6.4
eV.Comment: 5 pages, 4 figures. Transferred to PR
The quasiparticle spectral function in doped graphene
We calculate the real and imaginary electron self-energy as well as the
quasiparticle spectral function in doped graphene taking into account
electron-electron interaction in the leading order dynamically screened Coulomb
coupling. Our theory provides the basis for calculating {\it all} one-electron
properties of extrinsic graphene. Comparison with existing ARPES measurements
shows broad qualitative agreement between theory and experiment. We also
calculate the renormalized graphene momentum distribution function, finding a
typical Fermi liquid discontinuity at k_F. We also provide a critical
discussion of the relevant many body approximations (e.g. RPA) for graphene.Comment: 5 pages, 3 figure
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
We propose a systematic procedure for constructing effective models of
strongly correlated materials. The parameters, in particular the on-site
screened Coulomb interaction U, are calculated from first principles, using the
GW approximation. We derive an expression for the frequency-dependent U and
show that its high frequency part has significant influence on the spectral
functions. We propose a scheme for taking into account the energy dependence of
U, so that a model with an energy-independent local interaction can still be
used for low-energy properties.Comment: 16 pages, 5 figure
Lifetimes of Shockley electrons and holes at the Cu(111) surface
A theoretical many-body analysis is presented of the electron-electron
inelastic lifetimes of Shockley electrons and holes at the (111) surface of Cu.
For a description of the decay of Shockley states both below and above the
Fermi level, single-particle wave functions have been obtained by solving the
Schr\"odinger equation with the use of an approximate one-dimensional
pseudopotential fitted to reproduce the correct bulk energy bands and
surface-state dispersion. A comparison with previous calculations and
experiment indicates that inelastic lifetimes are very sensitive to the actual
shape of the surface-state single-particle orbitals beyond the
() point, which controls the coupling between the Shockley
electrons and holes.Comment: 4 pages, 3 figures, to appear in Phys. Rev.
Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells
We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for 8 or more silicon atoms per unit cell
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