2,429 research outputs found
The planar-to-tubular structural transition in boron clusters from optical absorption
The optical response of the lowest energy isomers of the B_20 family is
calculated using time-dependent density functional theory within a real-space,
real-time scheme. Significant differences are found among the absorption
spectra of the clusters studied. We show that these differences can be easily
related to changes in the overall geometry. Optical spectroscopy is thus an
efficient tool to characterize the planar to tubular structural transition,
known to be present in these boron based systems
Excitonic effects in the optical properties of CdSe nanowires
Using a first-principle approach beyond density functional theory we
calculate the electronic and optical properties of small diameter CdSe
nanowires.Our results demonstrate how some approximations commonly used in bulk
systems fail at this nano-scale level and how indispensable it is to include
crystal local fields and excitonic effects to predict the unique optical
properties of nanowires. From our results, we then construct a simple model
that describes the optical gap as a function of the diameter of the wire, that
turns out to be in excellent agreement with experiments for intermediate and
large diameters.Comment: submitte
The AMIGA underground muon detector of the Pierre Auger Observatory - performance and event reconstruction
Numerical approximation of poroelasticity with random coefficients using Polynomial Chaos and Hybrid High-Order methods
In this work, we consider the Biot problem with uncertain poroelastic
coefficients. The uncertainty is modelled using a finite set of parameters with
prescribed probability distribution. We present the variational formulation of
the stochastic partial differential system and establish its well-posedness. We
then discuss the approximation of the parameter-dependent problem by
non-intrusive techniques based on Polynomial Chaos decompositions. We
specifically focus on sparse spectral projection methods, which essentially
amount to performing an ensemble of deterministic model simulations to estimate
the expansion coefficients. The deterministic solver is based on a Hybrid
High-Order discretization supporting general polyhedral meshes and arbitrary
approximation orders. We numerically investigate the convergence of the
probability error of the Polynomial Chaos approximation with respect to the
level of the sparse grid. Finally, we assess the propagation of the input
uncertainty onto the solution considering an injection-extraction problem.Comment: 30 pages, 15 Figure
Prediction of a novel monoclinic carbon allotrope
A novel allotrope of carbon with symmetry was identified during an
\emph{ab-initio} minima-hopping structural search which we call -carbon.
This structure is predicted to be more stable than graphite at pressures above
14.4 GPa and consists purely of bonds. It has a high bulk modulus and is
almost as hard as diamond. A comparison of the simulated X-ray diffraction
pattern shows a good agreement with experimental results from cold compressed
graphite.Comment: 3 pages, 3 figure
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
The Bethe-Salpeter equation is a widely used approach to describe optical
excitations in bulk semiconductors. It leads to spectra that are in very good
agreement with experiment, but the price to pay for such accuracy is a very
high computational burden. One of the main bottlenecks is the large number of
k-points required to obtain converged spectra. In order to circumvent this
problem we propose a strategy to solve the Bethe-Salpeter equation based on a
double-grid technique coupled to a Wannier interpolation of the Kohn-Sham band
structure. This strategy is then benchmarked for a particularly difficult case,
the calculation of the absorption spectrum of GaAs, and for the well studied
case of Si. The considerable gains observed in these cases fully validate our
approach, and open the way for the application of the Bethe-Salpeter equation
to large and complex systems.Comment: 5 pages, 3 figures. Accepted for Phys. Rev.
Low-density silicon allotropes for photovoltaic applications
Silicon materials play a key role in many technologically relevant fields,
ranging from the electronic to the photovoltaic industry. A systematic search
for silicon allotropes was performed by employing a modified ab initio minima
hopping crystal structure prediction method. The algorithm was optimized to
specifically investigate the hitherto barely explored low-density regime of the
silicon phase diagram by imitating the guest-host concept of clathrate
compounds. In total 44 metastable phases are presented, of which 11 exhibit
direct or quasi-direct band-gaps in the range of 1.0-1.8 eV, close to
the optimal Shockley-Queisser limit of 1.4 eV, with a stronger overlap
of the absorption spectra with the solar spectrum compared to conventional
diamond silicon. Due to the structural resemblance to known clathrate compounds
it is expected that the predicted phases can be synthesized
Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
Semiconducting nanoparticles are the building blocks of optical nanodevices
as their electronic states, and therefore light absorption and emission, can be
controlled by modifying their size and shape. CdSe is perhaps the most studied
of these nanoparticles, due to the efficiency of its synthesis, the high
quality of the resulting samples, and the fact that the optical gap is in the
visible range. In this article, we study light absorption of CdSe
nanostructures with sizes up to 1.5 nm within density functional theory. We
study both bulk fragments with wurtzite symmetry and novel fullerene-like
core-cage structures. The comparison with recent experimental optical spectra
allows us to confirm the synthesis of these fullerene-like CdSe clusters
Uncertainty quantification for mineral precipitation and dissolution in fractured porous media
In this work we present an uncertainty quantification analysis to determine the influence and importance of some physical parameters in a reactive transport model in fractured porous media. An accurate description of flow and transport in the fractures is key to obtain reliable simulations, however, fractures geometry and physical characteristics pose several challenges from both the modeling and implementation side. We adopt a mixed-dimensional approximation, where fractures and their intersections are represented as objects of lower dimension. To simplify the presentation, we consider only two chemical species: one solute, transported by water, and one precipitate attached to the solid skeleton. A global sensitivity analysis to uncertain input data is performed exploiting the Polynomial Chaos expansion along with spectral projection methods on sparse grids
Low-Energy Polymeric Phases of Alanates
Low-energy structures of alanates are currently known to be described by
patterns of isolated, nearly ideal tetrahedral [AlH] anions and metal
cations. We discover that the novel polymeric motif recently proposed for
LiAlH plays a dominant role in a series of alanates, including LiAlH,
NaAlH, KAlH, Mg(AlH), Ca(AlH) and Sr(AlH). In
particular, most of the low-energy structures discovered for the whole series
are characterized by networks of corner-sharing [AlH] octahedra, forming
wires and/or planes throughout the materials. Finally, for Mg(AlH) and
Sr(AlH), we identify two polymeric phases to be lowest in energy at low
temperatures.Comment: 9 pages, 8 figures, 2 tables, including supplemental materia
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