434 research outputs found
Monte Carlo approach of the islanding of polycrystalline thin films
We computed by a Monte Carlo method derived from the Solid on Solid model,
the evolution of a polycrystalline thin film deposited on a substrate during
thermal treatment. Two types of substrates have been studied: a single
crystalline substrate with no defects and a single crystalline substrate with
defects. We obtain islands which are either flat (i.e. with a height which does
not overcome a given value) or grow in height like narrow towers. A good
agreement was found regarding the morphology of numerical nanoislands at
equilibrium, deduced from our model, and experimental nanoislands resulting
from the fragmentation of YSZ thin films after thermal treatment.Comment: 20 pages, 7 figure
Variational finite-difference representation of the kinetic energy operator
A potential disadvantage of real-space-grid electronic structure methods is
the lack of a variational principle and the concomitant increase of total
energy with grid refinement. We show that the origin of this feature is the
systematic underestimation of the kinetic energy by the finite difference
representation of the Laplacian operator. We present an alternative
representation that provides a rigorous upper bound estimate of the true
kinetic energy and we illustrate its properties with a harmonic oscillator
potential. For a more realistic application, we study the convergence of the
total energy of bulk silicon using a real-space-grid density-functional code
and employing both the conventional and the alternative representations of the
kinetic energy operator.Comment: 3 pages, 3 figures, 1 table. To appear in Phys. Rev. B. Contribution
for the 10th anniversary of the eprint serve
Electron-Phonon Coupling in Charged Buckminsterfullerene
A simple, yet accurate solution of the electron-phonon coupling problem in
C_{60} is presented. The basic idea behind it is to be found in the
parametrization of the ground state electronic density of the system calculated
making use of ab-initio methods, in term of sp hybridized orbitals.
This parametrization allows for an economic determination of the deformation
potential associated with the fullerene's normal modes. The resulting
electron-phonon coupling constants are used to calculate Jahn-Teller effects in
C_{60}^-, and multiple satellite peaks in the corresponding photoemission
reaction. Theory provides an accurate account of the experimental findings.Comment: 11 pages, 3 figures. Accepted for publication in Chem. Phys. Let
Strain-driven non-collinear magnetic ordering in orthorhombic epitaxial YMnO3 thin films
We show that using epitaxial strain and chemical pressure in orthorhombic
YMnO3 and Co-substituted (YMn0.95Co0.05O3) thin films, a ferromagnetic response
can be gradually introduced and tuned. These results, together with the
measured anisotropy of the magnetic response, indicate that the unexpected
observation of ferromagnetism in orthorhombic o-RMnO3 (R= Y, Ho, Tb, etc) films
originates from strain-driven breaking of the fully compensated magnetic
ordering by pushing magnetic moments away from the antiferromagnetic [010]
axis. We show that the resulting canting angle and the subsequent ferromagnetic
response, gradually increase (up to ~ 1.2\degree) by compression of the unit
cell. We will discuss the relevance of these findings, in connection to the
magnetoelectric response of orthorhombic manganites.Comment: Text + Figs Accepted in J. Appl. Phy
Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects
We analyze the influence of spatial orientation on the optical response of
hydrogenated silicon quantum wires. The results are relevant for the
interpretation of the optical properties of light emitting porous silicon. We
study (111)-oriented wires and compare the present results with those
previously obtained within the same theoretical framework for (001)-oriented
wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In
analogy with the (001)-oriented wires and at variance with crystalline bulk
silicon, we find that the (111)-oriented wires exhibit a direct gap at whose value is largely enhanced with respect to that found in bulk
silicon because of quantum confinement effects. The imaginary part of the
dielectric function, for the external field polarized in the direction of the
axis of the wires, shows features that, while being qualitatively similar to
those observed for the (001) wires, are not present in the bulk. The main
conclusion which emerges from the present study is that, if wires a few
nanometers large are present in the porous material, they are
optically active independently of their specific orientation.Comment: 14 pages (plus 6 figures), Revte
Structure and Magnetism of Neutral and Anionic Palladium Clusters
The properties of neutral and anionic Pd_N clusters were investigated with
spin-density-functional calculations. The ground state structures are
three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7
and a spin nonet for N=13 neutral clusters. Structural- and spin-isomers were
determined and an anomalous increase of the magnetic moment with temperature is
predicted for a Pd_7 ensemble. Vertical electron detachment and ionization
energies were calculated and the former agree well with measured values for
anionic Pd_N clusters.Comment: 5 pages, 3 figures, fig. 2 in color, accepted to Phys. Rev. Lett.
(2001
RoboTAP: Target priorities for robotic microlensing observations
Context. The ability to automatically select scientifically-important transient events from an alert stream of many such events, and to conduct follow-up observations in response, will become increasingly important in astronomy. With wide-angle time domain surveys pushing to fainter limiting magnitudes, the capability to follow-up on transient alerts far exceeds our follow-up telescope resources, and effective target prioritization becomes essential. The RoboNet-II microlensing program is a pathfinder project, which has developed an automated target selection process (RoboTAP) for gravitational microlensing events, which are observed in real time using the Las Cumbres Observatory telescope network.
Aims. Follow-up telescopes typically have a much smaller field of view compared to surveys, therefore the most promising microlensing events must be automatically selected at any given time from an annual sample exceeding 2000 events. The main challenge is to select between events with a high planet detection sensitivity, with the aim of detecting many planets and characterizing planetary anomalies.
Methods. Our target selection algorithm is a hybrid system based on estimates of the planet detection zones around a microlens. It follows automatic anomaly alerts and respects the expected survey coverage of specific events.
Results. We introduce the RoboTAP algorithm, whose purpose is to select and prioritize microlensing events with high sensitivity to planetary companions. In this work, we determine the planet sensitivity of the RoboNet follow-up program and provide a working example of how a broker can be designed for a real-life transient science program conducting follow-up observations in response to alerts; we explore the issues that will confront similar programs being developed for the Large Synoptic Survey Telescope (LSST) and other time domain surveys
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