2,563 research outputs found
GW band structure of InAs and GaAs in the wurtzite phase
We report the first quasiparticle calculations of the newly observed wurtzite
polymorph of InAs and GaAs. The calculations are performed in the GW
approximation using plane waves and pseudopotentials. For comparison we also
report the study of the zinc-blende phase within the same approximations. In
the InAs compound the In 4d electrons play a very important role: whether they
are frozen in the core or not, leads either to a correct or a wrong band
ordering (negative gap) within the Local Density Appproximation (LDA). We have
calculated the GW band structure in both cases. In the first approach, we have
estimated the correction to the pd repulsion calculated within the LDA and
included this effect in the calculation of the GW corrections to the LDA
spectrum. In the second case, we circumvent the negative gap problem by first
using the screened exchange approximation and then calculating the GW
corrections starting from the so obtained eigenvalues and eigenfunctions. This
approach leads to a more realistic band-structure and was also used for GaAs.
For both InAs and GaAs in the wurtzite phase we predict an increase of the
quasiparticle gap with respect to the zinc-blende polytype.Comment: 9 pages, 6 figures, 3 table
Spin-dependent Hedin's equations
Hedin's equations for the electron self-energy and the vertex were originally
derived for a many-electron system with Coulomb interaction. In recent years it
has been increasingly recognized that spin interactions can play a major role
in determining physical properties of systems such as nanoscale magnets or of
interfaces and surfaces. We derive a generalized set of Hedin's equations for
quantum many-body systems containing spin interactions, e.g. spin-orbit and
spin-spin interactions. The corresponding spin-dependent GW approximation is
constructed.Comment: 5 pages, 1 figur
Calculations of Hubbard U from first-principles
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as
SrVO, YTiO, Ce and Gd has been estimated using a recently proposed
scheme based on the random-phase approximation. The values obtained are
generally in good accord with the values often used in model calculations but
for some cases the estimated values are somewhat smaller than those used in the
literature. We have also calculated the frequency-dependent \emph{U} for some
of the materials. The strong frequency dependence of \emph{U} in some of the
cases considered in this paper suggests that the static value of \emph{U} may
not be the most appropriate one to use in model calculations. We have also made
comparison with the constrained LDA method and found some discrepancies in a
number of cases. We emphasize that our scheme and the constrained LDA method
theoretically ought to give similar results and the discrepancies may be
attributed to technical difficulties in performing calculations based on
currently implemented constrained LDA schemes.Comment: 24 pages, 13 figures; Submitted to Phys. Rev.
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
GW approximation with self-screening correction
The \emph{GW} approximation takes into account electrostatic self-interaction
contained in the Hartree potential through the exchange potential. However, it
has been known for a long time that the approximation contains self-screening
error as evident in the case of the hydrogen atom. When applied to the hydrogen
atom, the \emph{GW} approximation does not yield the exact result for the
electron removal spectra because of the presence of self-screening: the hole
left behind is erroneously screened by the only electron in the system which is
no longer present. We present a scheme to take into account self-screening and
show that the removal of self-screening is equivalent to including exchange
diagrams, as far as self-screening is concerned. The scheme is tested on a
model hydrogen dimer and it is shown that the scheme yields the exact result to
second order in where and are respectively
the onsite and offsite Hubbard interaction parameters and the hopping
parameter.Comment: 9 pages, 2 figures; Submitted to Phys. Rev.
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
Empirical wind model for the middle and lower atmosphere. Part 1: Local time average
The HWM90 thermospheric wind model was revised in the lower thermosphere and extended into the mesosphere and lower atmosphere to provide a single analytic model for calculating zonal and meridional wind profiles representative of the climatological average for various geophysical conditions. Gradient winds from CIRA-86 plus rocket soundings, incoherent scatter radar, MF radar, and meteor radar provide the data base and are supplemented by previous data driven model summaries. Low-order spherical harmonics and Fourier series are used to describe the major variations throughout the atmosphere including latitude, annual, semiannual, and longitude (stationary wave 1). The model represents a smoothed compromise between the data sources. Although agreement between various data sources is generally good, some systematic differences are noted, particularly near the mesopause. Root mean square differences between data and model are on the order of 15 m/s in the mesosphere and 10 m/s in the stratosphere for zonal wind, and 10 m/s and 4 m/s, respectively, for meridional wind
Ab-initio calculation of optical absorption in semiconductors: A density-matrix description
We show how to describe Coulomb renormalization effects and dielectric
screening in semiconductors and semiconductor nanostructures within a
first-principles density-matrix description. Those dynamic variables and
approximation schemes which are required for a proper description of dielectric
screening are identified. It is shown that within the random-phase
approximation the direct Coulomb interactions become screened, with static
screening being a good approximation, whereas the electron-hole exchange
interactions remain unscreened. Differences and similarities of our results
with those obtained from a corresponding GW approximation and Bethe-Salpeter
equation Green's function analysis are discussed.Comment: 10 pages, to be published in Physical Review
UBVRI twilight sky brightness at ESO-Paranal
Twilight studies have proved to be important tools to analyze the atmospheric
structure with interesting consequences on the characterization of astronomical
sites. Active discussions on this topic have been recently restarted in
connection with the evaluation of Dome C, Antarctica as a potential
astronomical site and several site-testing experiments, including twilight
brightness measurements, are being prepared. The present work provides for the
first time absolute photometric measurements of twilight sky brightness for
ESO-Paranal (Chile), which are meant both as a contribution to the site
monitoring and as reference values in the analysis of other sites, including
Dome C. The UBVRI twilight sky brightness was estimated on more than 2000 FORS1
archival images, which include both flats and standard stars observations taken
in twilight, covering a Sun zenith distance range 94-112 deg. The comparison
with a low altitude site shows that Paranal V twilight sky brightness is about
30% lower, implying that some fraction of multiple scattering has to take place
at an altitude of a few km above the sea level.Comment: 11 pages, 13 figures, accepted for publication in A&
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