826 research outputs found
Effects of high temperature and pressure on silica optical fibre sensors
We report on the effects of liquids at high temperature and pressure on silica optical fibres, sensors and gratings. We propose that the diffusion of molecules into the silica and the resultant expansion of the network are responsible for observed fibre expansions of up to 0.2% and Bragg wavelength increases of 2nm at 1525nm. Amorphous carbon hermetic coating has shown a reduction of these effects by an order of magnitude at 300°C. These results have strong implications for the deployment of fibre sensors in oil wells
One-way multigrid method in electronic structure calculations
We propose a simple and efficient one-way multigrid method for
self-consistent electronic structure calculations based on iterative
diagonalization. Total energy calculations are performed on several different
levels of grids starting from the coarsest grid, with wave functions
transferred to each finer level. The only changes compared to a single grid
calculation are interpolation and orthonormalization steps outside the original
total energy calculation and required only for transferring between grids. This
feature results in a minimal amount of code change, and enables us to employ a
sophisticated interpolation method and noninteger ratio of grid spacings.
Calculations employing a preconditioned conjugate gradient method are presented
for two examples, a quantum dot and a charged molecular system. Use of three
grid levels with grid spacings 2h, 1.5h, and h decreases the computer time by
about a factor of 5 compared to single level calculations.Comment: 10 pages, 2 figures, to appear in Phys. Rev. B, Rapid Communication
A Self-Consistent First-Principles Technique Having Linear Scaling
An algorithm for first-principles electronic structure calculations having a
computational cost which scales linearly with the system size is presented. Our
method exploits the real-space localization of the density matrix, and in this
respect it is related to the technique of Li, Nunes and Vanderbilt. The density
matrix is expressed in terms of localized support functions, and a matrix of
variational parameters, L, having a finite spatial range. The total energy is
minimized with respect to both the support functions and the elements of the L
matrix. The method is variational, and becomes exact as the ranges of the
support functions and the L matrix are increased. We have tested the method on
crystalline silicon systems containing up to 216 atoms, and we discuss some of
these results.Comment: 12 pages, REVTeX, 2 figure
Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for
density-functional-pseudopotential calculations, we investigate the use of
localized basis functions for such work. We propose a basis set in which each
local orbital is represented in terms of an array of `blip functions'' on the
points of a grid. We analyze the relation between blip-function basis sets and
the plane-wave basis used in standard pseudopotential methods, derive criteria
for the approximate equivalence of the two, and describe practical tests of
these criteria. Techniques are presented for using blip-function basis sets in
linear-scaling calculations, and numerical tests of these techniques are
reported for Si crystal using both local and non-local pseudopotentials. We
find rapid convergence of the total energy to the values given by standard
plane-wave calculations as the radius of the linear-scaling localized orbitals
is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty,
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
Thulium-doped lead germanate fibre lasers
To date research on optical fibre lasers and amplifiers has mainly concentrated on two classes of host glass, silicates and fluorozirconates. In this paper we present results obtained from a new glass, based on lead germanate. This glass has been chosen to answer a need for a host having a maximum phonon energy intermediate between that of silica and fluorozirconate glass. The specific glass composition was also developed to be suitable for fibre fabrication. We report results of lasing on two transitions in thulium-doped lead germanate fibre. Recently this new glass has also been shown to be compatible with ion implantation techniques to produce planar waveguide lasers
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
An analysis of the FIR/RADIO Continuum Correlation in the Small Magellanic Cloud
The local correlation between far-infrared (FIR) emission and radio-continuum
(RC) emission for the Small Magellanic Cloud (SMC) is investigated over scales
from 3 kpc to 0.01 kpc. Here, we report good FIR/RC correlation down to ~15 pc.
The reciprocal slope of the FIR/RC emission correlation (RC/FIR) in the SMC is
shown to be greatest in the most active star forming regions with a power law
slope of ~1.14 indicating that the RC emission increases faster than the FIR
emission. The slope of the other regions and the SMC are much flatter and in
the range of 0.63-0.85. The slopes tend to follow the thermal fractions of the
regions which range from 0.5 to 0.95. The thermal fraction of the RC emission
alone can provide the expected FIR/RC correlation. The results are consistent
with a common source for ultraviolet (UV) photons heating dust and Cosmic Ray
electrons (CRe-s) diffusing away from the star forming regions. Since the CRe-s
appear to escape the SMC so readily, the results here may not provide support
for coupling between the local gas density and the magnetic field intensity.Comment: 19 pages, 7 Figure
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