Materials Literature
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The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties across thin-film heterostructures. We study a thin InGaAsP barrier layer sandwiched between two InGaAs contact layers, when the barrier thickness is in the $50\phantom{\rule{0.3em}{0ex}}\mathrm{nm}--2000\phantom{\r…
We use the "isoconfigurational ensemble" [Phys. Rev. Lett. 93, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass-forming molecular liquid. We show that spatially correlated clusters of low-potential-energy molecules are observable on the time scale of structural relaxation, d…
Motivated by experiments on atomically smooth layers of ${\mathrm{LaTiO}}_{3}$, a Mott insulator, sandwiched between layers of ${\mathrm{SrTiO}}_{3}$, a band insulator, a simple model for such heterostructures is studied using quasi-one-dimensional lattices and the Lanczos method. Taking both the local and long-range…
It is demonstrated that the photoluminescence intensity of optically active erbium ions positioned in close proximity of anisotropic Ag nanoparticles is significantly enhanced if the nanoparticles support plasmon modes that are resonant with the erbium emission. In addition, the photoluminescence intensity enhancement…
Bulk copper (II) oxide (CuO), heat treated at 1223K, shows extraordinarily high dielectric constant (εr∼104), almost independent of temperature (above 230K) and frequency in the kilohertz region. A sudden decrease of εr is observed at lower temperature (below 150K). X-ray photoelectron spectroscopy and high resolution…
We quantize the elastic modes in a plate. For this, we find a complete, orthogonal set of eigenfunctions of the elastic equations and we normalize them. These are the phonon modes in the plate and their specific forms and dispersion relations are manifested in low temperature experiments in ultra-thin membranes.
Roughness of $i\text{\ensuremath{-}}\mathrm{Al}\mathrm{Pd}\mathrm{Mn}$ fracture surfaces are presently analyzed. From the atomic scale up to $2--3\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$, they are shown to exhibit scaling properties hiding the cluster $(0.45\phantom{\rule{0.3em}{0ex}}\mathrm{nm})$ aperiodic structure.…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the…
Electrical resistivity evolution during precipitation in Al-Sc alloys is modeled using cluster dynamics. This mesoscopic modeling has already been shown to correctly predict the time evolution of the precipitate size distribution. In this work, we show that it leads too to resistivity predictions in quantitative agree…
We report ab initio investigations of hexagon-shaped, [111]/[0001] oriented III-V semiconductor nanowires with varying crystal structure, surface passivation, surface orientation, and diameter. Their stability is dominated by the free surface energies of the corresponding facets which differ only weakly from those of…
Highly oriented ZnO thin-film has been obtained at a very low pre-heating temperature, with the spin-coating sol-gel technique. The dependence of the c-axis orientation on the pre-heating temperature has been studied with experimental design and response surface techniques to optimize the deposition process with respe…
Abstract The use of biologically active dopants in conductive polymers allows the polymer to be tailored for specific applications. The incorporation of nerve growth factor (NGF) as a co‐dopant in the electrochemical deposition of conductive polymers is evaluated for its ability to elicit specific biological interacti…
Metal nanoparticles with different shapes have different crystallographic faces. It is therefore of interest to study the effect of the shape of metal nanoparticles on their catalytic activity in various organic and inorganic reactions. Truncated triangular silver nanoplates with well-defined planes were synthesized b…
Shape-memory polymers represent a promising class of materials that can move from one shape to another in response to a stimulus such as heat. Thus far, these systems are dual-shape materials. Here, we report a triple-shape polymer able to change from a first shape (A) to a second shape (B) and from there to a third s…
Lattices of Ir clusters have been grown by vapor phase deposition on graphene moirés on Ir(111). The clusters are highly ordered, and spatially and thermally stable below 500 K. Their narrow size distribution is tunable from 4 to about 130 atoms. A model for cluster binding to the graphene is presented based on scanni…
The effect of size of grains of porous media on physical clogging under constant flow rates was investigated experimentally. A sandy soil having particle size ranging from 355 to 1190 pm, fractioned into seven unisizes, was selected as the porous media" Two types of silt soils (smaller than 63 pm) were used as suspens…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401 (2004)] and with a pseudopotential-planewave scheme. The vdW-DF with its accoun…
We report the first formation of the metallic $p$-$n$ junctions, the ferroelectric (Ba,Sr)TiO$_3$ (BST) switched optimally electron-doped ($n$-type) metallic T'-phase superconductor, (La,Ce)$_2$CuO$_4$ (LCCO), and hole-doped ($p$-type) metallic CMR manganite (La,Sr)MnO$_3$ (LSMO) junctions. In contrast with the previo…
Chemical patterning of inorganic substrates by soft lithography has enabled various high-tech applications and cutting-edge fundamental research. In this paper, we report on methods for the grafting and patterned grafting of block copolymer nanotubes onto glass and mica surfaces. Under optimized conditions the density…
Perfluoroacylated derivatives of ethyl cellulose [R = CF 3 CO ( 2a ), C 2 F 5 CO ( 2b ), C 3 F 7 CO ( 2c ), C 7 F 15 CO ( 2d ), C 6 F 5 CO ( 2e )] were synthesized in good yields by the reaction of various perfluoroacylating agents with residual hydroxy groups of ethyl cellulose ( 1; DS Et, 2.69). FTIR spectra of the…