2,125 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
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
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
The Effective Particle-Hole Interaction and the Optical Response of Simple Metal Clusters
Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708]
the correlated motion of particle-hole pairs is studied, starting from the
general two-particle Greens function. In this way we derive a matrix equation
for eigenvalues and wave functions, respectively, of the general type of
collective excitation of a N-particle system. The interplay between excitons
and plasmons is fully described by this new set of equations. As a by-product
we obtain - at least a-posteriori - a justification for the use of the TDLDA
for simple-metal clusters.Comment: RevTeX, 15 pages, 5 figures in uufiles format, 1 figure avaible from
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