Materials Literature
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The field lines of Poynting vector around a small particle are investigated on the basis of classical Mie theory. A particle can effectively absorb incident energy near the optical resonance, where its optical absorption cross-section becomes much greater than its geometrical cross-section. It is shown that absorbed e…
The combination of bandstructure theory in the local density approximation with dynamical mean field theory was recently successfully applied to V$_2$O$_3$ -- a material which undergoes the f amous Mott-Hubbard metal-insulator transition upon Cr doping. The aim of this sh ort paper is to emphasize two aspects of our r…
We discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of treating the screening and should serve for different purposes. In the GW metho…
Experimental observations of a peculiar behavior observed on heating and cooling ${\rm Sb_2Te_3}$ films at different heating and cooling rate are detailed. The film regained its original resistance, forming a closed loop, on the completion of the heating-cooling cycle which was reproducible for identical conditions of…
The tunneling magnetoresistance (TMR) of a hexagonal array of dipolar coupled anisotropic magnetic nanoparticles is studied using a resistor network model and a realistic micromagnetic configuration obtained by Monte Carlo simulations. Analysis of the field-dependent TMR and the corresponding magnetization curve shows…
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in a…
The random first-order transition theory of the dynamics of supercooled liquids is extended to treat aging phenomena in nonequilibrium structural glasses. A reformulation of the idea of "entropic droplets" in terms of libraries of local energy landscapes is introduced which treats in a uniform way the supercooled liqu…
We have demonstrated that a bipyrimidinylplatinum-polyoxometalate, [Pt(Mebipym)Cl2]+[H4PV2Mo10O40]-, supported on silica is an active catalyst for the aerobic oxidation of methane to methanol in water under mild reaction conditions. Further oxidation of methanol yields acetaldehyde. The presence of the polyoxometalate…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The electronic energy is computed using density-functional theory, primarily in the generali…
A novel one pot process has been developed for the preparation of PbS nanocrystals in the conjugated polymer poly 2-methoxy,5-(2 -ethyl-hexyloxy-p-phenylenevinylene) (MEH-PPV). Current techniques for making such composite materials rely upon synthesizing the nanocrystals and conducting polymer separately, and subseque…
Recent controversy about the space group of the low temperature superlattice phase of Pb(Zr0.52Ti0.48)O3 is settled. It is shown that the R3c space group for the superlattice phase cannot correctly account for the peak positions of the superlattice reflections present in the neutron diffraction patterns. The correct s…
We report a simple one pot process for the preparation of lead sulphide (PbS) nanocrystals in the conjugated polymer MEH-PPV, and we demonstrate electronic coupling between the two components.
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the chemisorption properties of atomic aluminum on the Ga-rich GaAs(100)-(2x1) and…
Owing to their unsurpassed photostability, defects in solids may be ideal candidates for single-photon sources. Here we report on generation of single photons by optical excitation of a yet unexplored defect in diamond, the nickel–nitrogen complex (NE8) centre. The most striking feature of the defect is its emission b…
The interatomic exchange interactions and Curie temperatures in $\mathrm{Ni}$-based full Heusler alloys ${\mathrm{Ni}}_{2}\mathrm{Mn}X$ with $X=\mathrm{Ga},\mathrm{In},\mathrm{Sn}$, and $\mathrm{Sb}$ are studied within the framework of the density-functional theory. The calculation of the exchange parameters is based…
We describe the design of fluorescent, thermoresponsive microgels surface-functionalized with folic acid. Incubation of these particles with KB cells grown in folate-free medium results in efficient endocytosis of the particles via a receptor-mediated pathway. Laser scanning confocal microscopy and flow cytometry show…
Interface-selective probing of magnetism is a key issue for the design and realization of spin-electronic junction devices. Here, magnetization-induced second-harmonic generation was used to probe the local magnetic properties at the interface of the perovskite ferromagnet La(0.6)Sr(0.4)MnO3 with nonmagnetic insulatin…
Abstract An overview is presented of the literature on thermal decomposition, combustion and fire‐retardancy of polyurethane (PU) elastomers, PU‐based coatings, rigid and flexible PU foams. A brief overview of the structure of PU polymeric networks is helpful for a better understanding of the thermal decomposition and…
The line energy associated with the triple phase contact line is a function of local surface defects (chemical and topographical); however, it can still be calculated from the advancing and receding contact angles to which those defects give rise. In this study an expression for the line energy associated with the tri…
A progressive reduction of tetragonal distortion, heat of transition, Curie temperature, and relative dielectric constant has been observed on dense ${\mathrm{BaTiO}}_{3}$ ceramics with grain size decreasing from 1200 to $50\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. The correlations between grain size, extent of tetrago…