Materials Literature
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A study of the electronic structure of about thirty transition-metal sulphides (TMS) of various stoichiometries and crystal structures is presented, supplementing recent studies of their structural and cohesive properties (P Raybaud, G Kresse, J Hafner and H Toulhoat, preceding paper). The electronic structure of the…
The structural and cohesive properties of more than thirty transition-metal sulphides of various stoichiometries and crystal structures have been investigated using density functional theory, with the aim of establishing a correlation between the strength of the metal - sulphur bond and the catalytic activities of the…
Amorphous silicon ($a$-Si) networks have been generated from melted Si with various quenching rates by molecular-dynamics (MD) simulations employing the Tersoff potential. The cooling rates were set between $5\ifmmode\times\else\texttimes\fi{}{10}^{11}$ and $1\ifmmode\times\else\texttimes\fi{}{10}^{14}\mathrm{K}/\math…
A systematic study of the magnetic properties of the manganites Ln0.5(A,A′)0.5MnO3 (A,A′=Ba, Ca, Sr) has been carried out. The variations of TC and TN vs two parameters, the average size of the interpolated cations 〈rA〉 and the mismatch effect represented by the variance σ2, have been studied for the series of mangani…
In Ce-doped $R{\mathrm{MnO}}_{3}$ the rare earth $(R)$ is partially replaced with cerium ions instead of divalent alkaline-earth metals. These compounds are very sensitive to annealing. The resistivity and thermoelectric power (TEP, $S)$ of ${R}_{0.7}{\mathrm{Ce}}_{0.3}{\mathrm{MnO}}_{3}$ ($R$=La, Pr, and Nd) have bee…
Michael additions, Knoevenagel condensations, and epoxidation of enones with H2O2 can be catalyzed under mild conditions with a new mesoporous base. Equation (a) shows the principle for a Michael addition (X = CN, Y = CO2Et); the catalyst is obtained by immobilization of a guanidine base in MCM-41.
We report results on the direct observation of the microscopic origins of backswitching in ferroelectric thin films. The piezoelectric response generated in the film by a biased atomic force microscope tip was used to obtain static and dynamic piezoelectric images of individual grains in a polycrystalline material. We…
We report on dielectric susceptibility measurements for the glass-forming systems toluene and 1-propanol, both of which exhibit slow secondary relaxation (Johari β-process). We present a complete lineshape analysis for both α- and β-process covering the real and imaginary parts. The observation of secondary relaxation…
The nonrelativistic energy loss suffered by fast electrons passing near dielectric interfaces of arbitrary shape is calculated by solving Poisson's equation using the boundary-charge method. The potential induced by a moving electron is expressed in terms of surface-charge distributions placed at the interfaces. These…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is treated exactly. Long-range correlations are treated self-consistently in the random-…
We describe quantitative imaging of the sheet resistance of metallic thin films by monitoring frequency shift and quality factor in a resonant scanning near-field microwave microscope. This technique allows fast acquisition of images at approximately 10 ms per pixel over a frequency range from 0.1 to 50 GHz. In its cu…
The homoepitaxial growth of initially flat surfaces has so far always led to surfaces which become rougher and rougher as the number of layers increases: even in systems exhibiting ``layer by layer'' growth the registry of the layers is gradually lost. We propose that pulsed glancing-angle sputtering, once per monolay…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a novel solution of the N-representability problem for an extended system, which impl…
We present a new method to measure attractive interactions between colloidal particles, and determine the nature of the attraction between particles suspended in a nematic liquid crystal. We confine droplets filled with ferrofluid to a thin layer and apply a magnetic field to induce dipole moments that drive the dropl…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature variable for each particle. The dissipation induced by the dissipative forces betwe…
Crystallographic data, electrical and thermal transport measurements, and magnetic susceptibility values are reported for several compounds and alloys with the filled skutterudite structure, ${R}_{1\ensuremath{-}y}{\mathrm{Fe}}_{4\ensuremath{-}x}{\mathrm{Co}}_{x}{\mathrm{Sb}}_{12}$ ($R=\mathrm{La},$ Ce, or Th; $0<y…
I consider several N-body problems for which exact (bosonic) ground state and a class of excited states are known in case the N-bodies are also interacting via harmonic oscillator potential. I show that for all these problems the exact (bosonic) ground state and a class of excited states can also be obtained in case t…
We describe near-field imaging of sample sheet resistance via frequency shifts in a resonant coaxial scanning microwave microscope. The frequency shifts are related to local sample properties, such as surface resistance and dielectric constant. We use a feedback circuit to track a given resonant frequency, allowing me…
A smectic liquid-crystal phase made from achiral molecules with bent cores was found to have fluid layers that exhibit two spontaneous symmetry-breaking instabilities: polar molecular orientational ordering about the layer normal and molecular tilt. These instabilities combine to form a chiral layer structure with a h…
Various theoretical methods for calculating diffraction profiles of perfect crystals are available in literature. Although these methods hold within certain validity ranges due to their inherent approximations, they constitute the current state-of-the-art of numerical computation of diffraction profiles. In this paper…