307 research outputs found
Logarithmically-concave moment measures I
We discuss a certain Riemannian metric, related to the toric Kahler-Einstein
equation, that is associated in a linearly-invariant manner with a given
log-concave measure in R^n. We use this metric in order to bound the second
derivatives of the solution to the toric Kahler-Einstein equation, and in order
to obtain spectral-gap estimates similar to those of Payne and Weinberger.Comment: 27 page
quasiharmonic equations of state for dynamically-stabilized soft-mode materials
We introduce a method for treating soft modes within the analytical framework
of the quasiharmonic equation of state. The corresponding double-well
energy-displacement relation is fitted to a functional form that is harmonic in
both the low- and high-energy limits. Using density-functional calculations and
statistical physics, we apply the quasiharmonic methodology to solid periclase.
We predict the existence of a B1--B2 phase transition at high pressures and
temperatures
First Principles Calculation of Elastic Properties of Solid Argon at High Pressures
The density and the elastic stiffness coefficients of fcc solid argon at high
pressures from 1 GPa up to 80 GPa are computed by first-principles
pseudopotential method with plane-wave basis set and the generalized gradient
approximation (GGA). The result is in good agreement with the experimental
result recently obtained with the Brillouin spectroscopy by Shimizu et al.
[Phys. Rev. Lett. 86, 4568 (2001)]. The Cauchy condition was found to be
strongly violated as in the experimental result, indicating large contribution
from non-central many-body force. The present result has made it clear that the
standard density functional method with periodic boundary conditions can be
successfully applied for calculating elastic properties of rare gas solids at
high pressures in contrast to those at low pressures where dispersion forces
are important.Comment: 4 pages, 5 figures, submitted to PR
A characteristic particle method for traffic flow simulations on highway networks
A characteristic particle method for the simulation of first order
macroscopic traffic models on road networks is presented. The approach is based
on the method "particleclaw", which solves scalar one dimensional hyperbolic
conservations laws exactly, except for a small error right around shocks. The
method is generalized to nonlinear network flows, where particle approximations
on the edges are suitably coupled together at the network nodes. It is
demonstrated in numerical examples that the resulting particle method can
approximate traffic jams accurately, while only devoting a few degrees of
freedom to each edge of the network.Comment: 15 pages, 5 figures. Accepted to the proceedings of the Sixth
International Workshop Meshfree Methods for PDE 201
Exo-hydrogenated Single Wall Carbon Nanotubes
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0)
and armchair (n,n) single wall carbon nanotubes (CH), polyhedral
molecules including cubane, dodecahedrane, and CH points to
crucial differences in the electronic and atomic structures relevant to
hydrogen storage and device applications. CH's are estimated to be
stable up to the radius of a (8,8) nanotube, with binding energies proportional
to 1/R. Attaching a single hydrogen to any nanotube is always exothermic.
Hydrogenation of zigzag nanotubes is found to be more likely than armchair
nanotubes with similar radius. Our findings may have important implications for
selective functionalization and finding a way of separating similar radius
nanotubes from each other.Comment: 5 pages, 4 postscript figures, Revtex file, To be appear in Physical
Review
Structural and dielectric properties of SrTiO from first principles
We have investigated the structural and dielectric properties of
SrTiO,the first member of the SrTiO
Ruddlesden-Popper series, within density functional theory. Motivated by recent
work in which thin films of SrTiO were grown by molecular beam
epitaxy (MBE) on SrTiO substrates, the in-plane lattice parameter was
fixed to the theoretically optimized lattice constant of cubic SrTiO
(n=), while the out-of-plane lattice parameter and the internal
structural parameters were relaxed. The fully relaxed structure was also
investigated. Density functional perturbation theory was used to calculate the
zone-center phonon frequencies, Born effective charges, and the electronic
dielectric permittivity tensor. A detailed study of the contribution of
individual infrared-active modes to the static dielectric permittivity tensor
was performed. The calculated Raman and infrared phonon frequencies were found
to be in agreement with experiment where available. Comparisons of the
calculated static dielectric permittivity with experiments on both ceramic
powders and epitaxial thin films are discussed.Comment: 11 pages, 1 figure, 8 tables, submitted to Phys. Rev.
Phonon and plasmon excitation in inelastic electron tunneling spectroscopy of graphite
The inelastic electron tunneling spectrum (IETS)of highly oriented pyrolitic
graphite (HOPG) has been measured with scanning tunneling spectroscopy (STS) at
6K. The observed spectral features are in very good agreement with the
vibrational density of states (vDOS) of graphite calculated from first
principles. We discuss the enhancement of certain phonon modes by
phonon-assisted tunneling in STS based on the restrictions imposed by the
electronic structure of graphite. We also demonstrate for the first time the
local excitation of surface-plasmons in IETS which are detected at an energy of
40 meV.Comment: PRB rapid communication, submitte
Electron localization : band-by-band decomposition, and application to oxides
Using a plane wave pseudopotential approach to density functional theory we
investigate the electron localization length in various oxides. For this
purpose, we first set up a theory of the band-by-band decomposition of this
quantity, more complex than the decomposition of the spontaneous polarization
(a related concept), because of the interband coupling. We show its
interpretation in terms of Wannier functions and clarify the effect of the
pseudopotential approximation. We treat the case of different oxides: BaO,
-PbO, BaTiO and PbTiO. We also investigate the variation of the
localization tensor during the ferroelectric phase transitions of BaTiO as
well as its relationship with the Born effective charges
Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO
First-principles density functional calculations are performed within the
local density approximation to study the electronic properties of SrZrO, an
insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as
well as the generic 3d-perovskite SrTiO, which is also a d^0-insulator and
cubic above 105 K, for comparison reasons. The energy bands, density of states
and charge density distributions are obtained and a detailed comparison between
their band structures is presented. The results are discussed also in terms of
the existing data in the literature for both oxides.Comment: 5 pages, 2 figure
All-electron magnetic response with pseudopotentials: NMR chemical shifts
A theory for the ab initio calculation of all-electron NMR chemical shifts in
insulators using pseudopotentials is presented. It is formulated for both
finite and infinitely periodic systems and is based on an extension to the
Projector Augmented Wave approach of Bloechl [P. E. Bloechl, Phys. Rev. B 50,
17953 (1994)] and the method of Mauri et al [F. Mauri, B.G. Pfrommer, and S.G.
Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated
for molecules by comparison with a selection of quantum chemical results, and
in periodic systems by comparison with plane-wave all-electron results for
diamond.Comment: 25 pages, 4 tables, submitted to Physical Review
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