1,642 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
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.
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
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
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
Application of a mathematical model for ergonomics in lean manufacturing
The data presented in this article are related to the research article \u201cIntegrating ergonomics and lean manufacturing principles in a hybrid assembly line\u201d (Botti et al., 2017) [1]. The results refer to the application of the mathematical model for the design of lean processes in hybrid assembly lines, meeting both the lean principles and the ergonomic requirements for safe assembly work. Data show that the success of a lean strategy is possible when ergonomics of workers is a parameter of the assembly process design
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
Alloying effects on the optical properties of GeSi nanocrystals from TDDFT and comparison with effective-medium theory
We present the optical spectra of GeSi alloy nanocrystals
calculated with time-dependent density-functional theory in the adiabatic
local-density ap proximation (TDLDA). The spectra change smoothly as a function
of the compositio n . On the Ge side of the composition range, the lowest
excitations at the ab sorption edge are almost pure Kohn-Sham
independent-particle HOMO-LUMO transitio ns, while for higher Si contents
strong mixing of transitions is found. Within T DLDA the first peak is slightly
higher in energy than in earlier independent-par ticle calculations. However,
the absorption onset and in particular its composit ion dependence is similar
to independent-particle results. Moreover, classical depolarization effects are
responsible for a very strong suppression of the abs orption intensity. We show
that they can be taken into account in a simpler way using Maxwell-Garnett
classical effective-medium theory. Emission spectra are in vestigated by
calculating the absorption of excited nanocrystals at their relaxe d geometry.
The structural contribution to the Stokes shift is about 0.5 eV. Th e
decomposition of the emission spectra in terms of independent-particle transit
ions is similar to what is found for absorption. For the emission, very weak
tra nsitions are found in Ge-rich clusters well below the strong absorption
onset.Comment: submitted to Phys. Rev.
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