361 research outputs found
Optical fiber fabrication using novel gas-phase deposition technique
We report a highly versatile chemical-in-crucible preform fabrication technique suitable for gas-phase deposition of doped optical fibers. Aluminosilicate and ytterbium-doped phosphosilicate fibers are presented demonstrating the technique and its potential for realizing complex fiber designs that are suitable for the next generation of high-power fiber devices. The results show aluminum-doped fiber with numerical aperture of 0.28 and ytterbium-doped fiber with a measured slope efficiency of 84% with respect to pump launch power
Modified conjugated gradient method for diagonalising large matrices
We present an iterative method to diagonalise large matrices. The basic idea
is the same as the conjugated gradient (CG) method, i.e, minimizing the
Rayleigh quotient via its gradient and avoiding reintroduce errors to the
directions of previous gradients. Each iteration step is to find lowest
eigenvector of the matrix in a subspace spanned by the current trial vector and
the corresponding gradient of the Rayleigh quotient, as well as some previous
trial vectors. The gradient, together with the previous trail vectors, play a
similar role of the conjugated gradient of the original CG algorithm. Our
numeric tests indicate that this method converges significantly faster than the
original CG method. And the computational cost of one iteration step is about
the same as the original CG method. It is suitably for first principle
calculations.Comment: 6 Pages, 2EPS figures. (To appear in Phys. Rev. E
Fabrication and development of polarisation maintaining fibres using gas phase etching
Polarisation-maintaining fibres are of considerable interest in the field of optical fibre sensors because of their ability to transmit either of the two orthogonal li early polarised modes over long distances - an extinction ratio of 20dB in 5km of PANDA fibre has been reported (Hosaka et a1 (I)). The fibres owe their polarisation holding performance to the high levels of birefringence designed into the structure. Although the form birefringence of an elliptical core can be used (Dyott et a1 (2)), the fibres are usually made birefringent by doping the silica on either side of the core with materials having different expansion coefficients. The resulting fibre has a birefringence proportional to the anisotropic stress across the core, whose magnitude depends upon the expansion coefficient mismatch and fibre geometry. In this paper, the optimum structure for a polarisation-maintaining fibre is first designed and then a process to make it is described together with typical performance figures. Finally, two techniques are described to enhance the already high levels of birefringence obtainable, and experimental results are given which show how short lengths of fibre can be used as a high extinction polariser, while long lengths of fibre can be used for the transmission of linearly polarised light aligned to one of the axes only - the other linearly polarised mode being suppressed
Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
We study the convergence and the stability of fictitious dynamical methods
for electrons. First, we show that a particular damped second-order dynamics
has a much faster rate of convergence to the ground-state than first-order
steepest descent algorithms while retaining their numerical cost per time step.
Our damped dynamics has efficiency comparable to that of conjugate gradient
methods in typical electronic minimization problems. Then, we analyse the
factors that limit the size of the integration time step in approaches based on
plane-wave expansions. The maximum allowed time step is dictated by the highest
frequency components of the fictitious electronic dynamics. These can result
either from the large wavevector components of the kinetic energy or from the
small wavevector components of the Coulomb potential giving rise to the so
called {\it charge sloshing} problem. We show how to eliminate large wavevector
instabilities by adopting a preconditioning scheme that is implemented here for
the first-time in the context of Car-Parrinello ab-initio molecular dynamics
simulations of the ionic motion. We also show how to solve the charge-sloshing
problem when this is present. We substantiate our theoretical analysis with
numerical tests on a number of different silicon and carbon systems having both
insulating and metallic character.Comment: RevTex, 9 figures available upon request, to appear in Phys. Rev.
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
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
Ab-initio density-functional lattice-dynamics studies of ice
We present the results of first-principles computational studies of the dynamical properties of hexagonal ice using both the ab-initio pseudopotential method and the full-potential augmented plane-wave method. Properties obtained using both the generalized gradient approximation (GGA) and the meta-GGA in density-functional theory are compared. The lattice-dynamical properties of the structures are obtained using a finite-difference evaluation of the dynamical matrix and force-constant matrix from atomic forces. Phonon dispersion is evaluated by the direct determination of the force-constant matrix in supercells derived from the primitive molecule unit cells with the assumption that force constants are zero beyond the second molecular nearest neighbors. The k-dependent phonon frequencies are then obtained from the force-constant matrix and dispersion relations, and the Brillouin-zone integrated density of states is evaluated. The importance of phonon dispersion in the various regions of the phonon spectra is then assessed and compared to existing neutron-scattering data. Frozen-phonon calculations are used to compare phonon frequencies evaluated in both the GGA and meta-GGA
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
A recently proposed linear-scaling scheme for density-functional
pseudopotential calculations is described in detail. The method is based on a
formulation of density functional theory in which the ground state energy is
determined by minimization with respect to the density matrix, subject to the
condition that the eigenvalues of the latter lie in the range [0,1].
Linear-scaling behavior is achieved by requiring that the density matrix should
vanish when the separation of its arguments exceeds a chosen cutoff. The
limitation on the eigenvalue range is imposed by the method of Li, Nunes and
Vanderbilt. The scheme is implemented by calculating all terms in the energy on
a uniform real-space grid, and minimization is performed using the
conjugate-gradient method. Tests on a 512-atom Si system show that the total
energy converges rapidly as the range of the density matrix is increased. A
discussion of the relation between the present method and other linear-scaling
methods is given, and some problems that still require solution are indicated.Comment: REVTeX file, 27 pages with 4 uuencoded postscript figure
The age of Stonehenge
Stonehenge is the icon of British prehistory, and continues to inspire ingenious investigations and interpretations. A current campaign of research, being waged by probably the strongest archaeological team ever assembled, is focused not just on the monument, but on its landscape, its hinterland and the monuments within it. The campaign is still in progress, but the story so far is well worth reporting. Revisiting records of 100 years ago the authors demonstrate that the ambiguous dating of the trilithons, the grand centrepiece of Stonehenge, was based on samples taken from the wrong context, and can now be settled at 2600-2400 cal BC. This means that the trilithons are contemporary with Durrington Walls, near neighbour and Britain's largest henge monument. These two monuments, different but complementary, now predate the earliest Beaker burials in Britain – including the famous Amesbury Archer and Boscombe Bowmen, but may already have been receiving Beaker pottery. All this contributes to a new vision of massive monumental development in a period of high European intellectual mobility…
Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x2) structure
Ab initio total-energy density-functional methods with supercell models have
been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and
Au(100) surfaces. The atomic geometries of the surfaces and the preferred
bonding sites of the bromine have been determined. The bonding character of
bromine with the substrates has also been studied by analyzing the electronic
density of states and the charge transfer. The calculations show that while the
four-fold hollow-site configuration is more stable than the two-fold
bridge-site topology on the Ag(100) surface, bromine prefers the bridge site on
the Au(100) surface. The one-fold on-top configuration is the least stable
configuration on both surfaces. It is also observed that the second layer of
the Ag substrate undergoes a small buckling as a consequence of the adsorption
of Br. Our results provide a theoretical explanation for the experimental
observations that the adsorption of bromine on the Ag(100) and Au(100) surfaces
results in different bonding configurations.Comment: 10 pages, 4 figure, 5 tables, Phys. Rev. B, in pres
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