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$_2$. 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$_2$. 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 $\alpha_{CoFeB} = 0.014 \pm 0.003$ and $\alpha_{Py}=0.010 \pm 0.002$, 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