2,869 research outputs found
Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires
We discuss the binding energy E_b of impurities in semiconductors within
density functional theory (DFT) and the GW approximation, focusing on donors in
nanowires as an example. We show that DFT succeeds in the calculation of E_b
from the Kohn-Sham (KS) hamiltonian of the ionized impurity, but fails in the
calculation of E_b from the KS hamiltonian of the neutral impurity, as it
misses most of the interaction of the bound electron with the surface
polarization charges of the donor. We trace this deficiency back to the lack of
screened exchange in the present functionals
Lifetime reduction of surface states at Cu, Ag and Au(111) caused by impurity scattering
We present density-functional results on the lifetime of the (111) surface
state of the noble metals. We consider scattering on the Fermi surface caused
by impurity atoms belonging to the 3d and 4sp series. The results are analyzed
with respect to film thickness and with respect to separation of scattering
into bulk or into surface states. While for impurities in the surface layer the
overall trends are similar to the long-known bulk-state scattering, for
adatom-induced scattering we find a surprising behavior with respect to the
adatom atomic number. A plateau emerges in the scattering rate of the 3d
adatoms, instead of a peak characteristic of the d resonance. Additionally, the
scattering rate of 4sp adatoms changes in a zig-zag pattern, contrary to a
smooth parabolic increase following Linde's rule that is observed in bulk. We
interpret these results in terms of the weaker charge-screening and of
interference effects induced by the lowering of symmetry at the surface
Band structures of rare gas solids within the GW approximation
Band structures for solid rare gases (Ne, Ar) have been calculated using the
GW approximation. All electron and pseudopotential ab initio calculations were
performed using Gaussian orbital basis sets and the dependence of particle-hole
gaps and electron affinities on basis set and treatment of core electrons is
investigated. All electron GW calculations have a smaller particle-hole gap
than pseudopotential GW calculations by up to 0.2 eV. Quasiparticle electron
and hole excitation energies, valence band widths and electron affinities are
generally in very good agreement with those derived from optical absorption and
photoemission measurements.Comment: 7 pages 1 figur
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
[email protected]
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
GW method with the self-consistent Sternheimer equation
We propose a novel approach to quasiparticle GW calculations which does not
require the computation of unoccupied electronic states. In our approach the
screened Coulomb interaction is evaluated by solving self-consistent
linear-response Sternheimer equations, and the noninteracting Green's function
is evaluated by solving inhomogeneous linear systems. The frequency-dependence
of the screened Coulomb interaction is explicitly taken into account. In order
to avoid the singularities of the screened Coulomb interaction the calculations
are performed along the imaginary axis, and the results are analytically
continued to the real axis through Pade' approximants. As a proof of concept we
implemented the proposed methodology within the empirical pseudopotential
formalism and we validated our implementation using silicon as a test case. We
examine the advantages and limitations of our method and describe promising
future directions.Comment: 18 pages, 6 figure
Repeated and Time-Correlated Morphological Convergence in Cave-Dwelling Harvestmen (Opiliones, Laniatores) from Montane Western North America
BACKGROUND: Many cave-dwelling animal species display similar morphologies (troglomorphism) that have evolved convergent within and among lineages under the similar selective pressures imposed by cave habitats. Here we study such ecomorphological evolution in cave-dwelling Sclerobuninae harvestmen (Opiliones) from the western United States, providing general insights into morphological homoplasy, rates of morphological change, and the temporal context of cave evolution. METHODOLOGY/PRINCIPAL FINDINGS: We gathered DNA sequence data from three independent gene regions, and combined these data with Bayesian hypothesis testing, morphometrics analysis, study of penis morphology, and relaxed molecular clock analyses. Using multivariate morphometric analysis, we find that phylogenetically unrelated taxa have convergently evolved troglomorphism; alternative phylogenetic hypotheses involving less morphological convergence are not supported by Bayesian hypothesis testing. In one instance, this morphology is found in specimens from a high-elevation stony debris habitat, suggesting that troglomorphism can evolve in non-cave habitats. We discovered a strong positive relationship between troglomorphy index and relative divergence time, making it possible to predict taxon age from morphology. Most of our time estimates for the origin of highly-troglomorphic cave forms predate the Pleistocene. CONCLUSIONS/SIGNIFICANCE: While several regions in the eastern and central United States are well-known hotspots for cave evolution, few modern phylogenetic studies have addressed the evolution of cave-obligate species in the western United States. Our integrative studies reveal the recurrent evolution of troglomorphism in a perhaps unexpected geographic region, at surprisingly deep time depths, and in sometimes surprising habitats. Because some newly discovered troglomorphic populations represent undescribed species, our findings stress the need for further biological exploration, integrative systematic research, and conservation efforts in western US cave habitats
Ab initio many-body calculation of excitons in solid Ne and Ar
Absorption spectra, exciton energy levels and wave functions for solid Ne and
Ar have been calculated from first principles using many-body techniques.
Electronic band structures of Ne and Ar were calculated using the GW
approximation. Exciton states were calculated by diagonalizing an exciton
Hamiltonian derived from the particle-hole Green function, whose equation of
motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to
n=5 for Ne and n=3 for Ar were obtained. Binding energies and
longitudinal-transverse splittings of n=1 excitons are in excellent agreement
with experiment. Plots of correlated electron-hole wave functions show that the
electron-hole complex is delocalised over roughly 7 a.u. in solid Ar.Comment: 6 page
Multiple Core-Hole Coherence in X-Ray Four-Wave-Mixing Spectroscopies
Correlation-function expressions are derived for the coherent nonlinear
response of molecules to three resonant ultrafast pulses in the x-ray regime.
The ability to create two-core-hole states with controlled attosecond timing in
four-wave-mixing and pump probe techniques should open up new windows into the
response of valence electrons, which are not available from incoherent x-ray
Raman and fluorescence techniques. Closed expressions for the necessary
four-point correlation functions are derived for the electron-boson model by
using the second order cumulant expansion to describe the fluctuating
potentials. The information obtained from multidimensional nonlinear techniques
could be used to test and refine this model, and establish an anharmonic
oscillator picture for electronic excitations
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