3,745 research outputs found
Experimentally Constrained Molecular Relaxation: The Case of Glassy GeSe2
An ideal atomistic model of a disordered material should contradict no
experiments,and should also be consistent with accurate force fields (either
{\it ab initio}or empirical). We make significant progress toward jointly
satisfying {\it both} of these criteria using a hybrid reverse Monte Carlo
approach in conjunction with approximate first principles molecular dynamics.
We illustrate the method by studying the complex binary glassy material
g-GeSe. By constraining the model to agree with partial structure factors
and {\it ab initio} simulation, we obtain a 647-atom model in close agreement
with experiment, including the first sharp diffraction peak in the static
structure factor. We compute the electronic state densities and compare to
photoelectron spectroscopies. The approach is general and flexible.Comment: 6 pages, 4 figure
Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids
We have performed an approximate ab initio calculation of vibrational
properties of hydrogenated amorphous silicon (a-Si:H) using a molecular
dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been
employed as a starting point for our a-Si:H models with voids that were made by
removing a cluster of silicon atoms out of the bulk and terminating the
resulting dangling bonds with hydrogens.
Our calculation shows that the presence of voids leads to localized low
energy (30-50 cm^{-1}) states in the vibrational spectrum of the system. The
nature and localization properties of these states are analyzed by various
visualization techniques.Comment: 15 pages with 6 PS figures, to appear in PRB in December 199
Inclusion of Experimental Information in First Principles Modeling of Materials
We propose a novel approach to model amorphous materials using a first
principles density functional method while simultaneously enforcing agreement
with selected experimental data. We illustrate our method with applications to
amorphous silicon and glassy GeSe. The structural, vibrational and
electronic properties of the models are found to be in agreement with
experimental results. The method is general and can be extended to other
complex materials.Comment: 11 pages, 8 PostScript figures, submitted to J. Phys.: Condens.
Matter in honor of Mike Thorpe's 60th birthda
Time-Resolved Spin Torque Switching and Enhanced Damping in Py/Cu/Py Spin-Valve Nanopillars
We report time-resolved measurements of current-induced reversal of a free
magnetic layer in Py/Cu/Py elliptical nanopillars at temperatures T = 4.2 K to
160 K. Comparison of the data to Landau-Lifshitz-Gilbert macrospin simulations
of the free layer switching yields numerical values for the spin torque and the
Gilbert damping parameters as functions of T. The damping is strongly
T-dependent, which we attribute to the antiferromagnetic pinning behavior of a
thin permalloy oxide layer around the perimeter of the free layer. This
adventitious antiferromagnetic pinning layer can have a major impact on spin
torque phenomena.Comment: 5 pages, 4 figure
Strong and Tunable Nonlinear Optomechanical Coupling in a Low-Loss System
A major goal in optomechanics is to observe and control quantum behavior in a
system consisting of a mechanical resonator coupled to an optical cavity. Work
towards this goal has focused on increasing the strength of the coupling
between the mechanical and optical degrees of freedom; however, the form of
this coupling is crucial in determining which phenomena can be observed in such
a system. Here we demonstrate that avoided crossings in the spectrum of an
optical cavity containing a flexible dielectric membrane allow us to realize
several different forms of the optomechanical coupling. These include cavity
detunings that are (to lowest order) linear, quadratic, or quartic in the
membrane's displacement, and a cavity finesse that is linear in (or independent
of) the membrane's displacement. All these couplings are realized in a single
device with extremely low optical loss and can be tuned over a wide range in
situ; in particular, we find that the quadratic coupling can be increased three
orders of magnitude beyond previous devices. As a result of these advances, the
device presented here should be capable of demonstrating the quantization of
the membrane's mechanical energy.Comment: 12 pages, 4 figures, 1 tabl
Switching of a photochromic molecule on gold electrodes: single-molecule measurements
We have studied the electronic changes caused by light-induced isomerization of a photochromic molecule between an open state (that absorbs in the UV to become closed) and a closed state (that absorbs in the visible to become open). Data obtained using a newly developed repetitive break junction method are interpreted in terms of single-molecule resistances of 526 +/- 90 M Omega in the open form and 4 +/- 1 M Omega in the closed form when the molecule is bound between two gold contacts via dithiol linkages. The corresponding ratio of open to closed resistance is in close agreement with the results of ab initio calculations, though the measured resistances are about half of the calculated values. Optical spectroscopy indicates that the photoisomerization occurs in both directions on small gold particles, evaporated thin gold films, and in the break junction experiments
Fast algorithm for calculating two-photon absorption spectra
We report a numerical calculation of the two-photon absorption coefficient of
electrons in a binding potential using the real-time real-space higher-order
difference method. By introducing random vector averaging for the intermediate
state, the task of evaluating the two-dimensional time integral is reduced to
calculating two one-dimensional integrals. This allows the reduction of the
computation load down to the same order as that for the linear response
function. The relative advantage of the method compared to the straightforward
multi-dimensional time integration is greater for the calculation of non-linear
response functions of higher order at higher energy resolution.Comment: 4 pages, 2 figures. It will be published in Phys. Rev. E on 1, March,
199
Evaluation of Exchange-Correlation Energy, Potential, and Stress
We describe a method for calculating the exchange and correlation (XC)
contributions to the total energy, effective potential, and stress tensor in
the generalized gradient approximation. We avoid using the analytical
expressions for the functional derivatives of E_xc*rho, which depend on
discontinuous second-order derivatives of the electron density rho. Instead, we
first approximate E_xc by its integral in a real space grid, and then we
evaluate its partial derivatives with respect to the density at the grid
points. This ensures the exact consistency between the calculated total energy,
potential, and stress, and it avoids the need of second-order derivatives. We
show a few applications of the method, which requires only the value of the
(spin) electron density in a grid (possibly nonuniform) and returns a
conventional (local) XC potential.Comment: 7 pages, 3 figure
Calculating response functions in time domain with non-orthonormal basis sets
We extend the recently proposed order-N algorithms (cond-mat/9703224) for
calculating linear- and nonlinear-response functions in time domain to the
systems described by nonorthonormal basis sets.Comment: 4 pages, no figure
Spin-Torque Ferromagnetic Resonance Measurements of Damping in Nanomagnets
We measure the magnetic damping parameter a in thin film CoFeB and permalloy
(Py) nanomagnets at room temperature using ferromagnetic resonance driven by
microwave frequency spin-transfer torque. We obtain and , values comparable to measurements for
extended thin films, but significantly less than the effective damping
determined previously for similar nanomagnets by fits to time-domain studies of
large-angle magnetic excitations and magnetic reversal. The greater damping
found for the large amplitude nanomagnet dynamics is attributed to the
nonlinear excitation of non-uniform magnetic modes.Comment: 13 pages, 2 figure
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