Materials Literature
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From electrical resistivity and Hall coefficient measurements below 3 K on slightly reduced, semiconductive rutile single crystals with oxygen deficiencies ${\mathit{O}}_{\mathit{d}}$ between 3.7\ifmmode\times\else\texttimes\fi{}${10}^{18}$/${\mathrm{cm}}^{3}$ and 5.5\ifmmode\times\else\texttimes\fi{}${10}^{19}$/${\ma…
We report a systematic study of the resistivity and magnetic susceptibility of pure ${\mathrm{V}}_{2}$${\mathrm{O}}_{3}$, the original Mott-Hubbard system at half filling, for pressures 0\ensuremath{\le}P\ensuremath{\le}25 kbar and temperatures 0.35\ensuremath{\le}T\ensuremath{\le}300 K. We also study (${\mathrm{V}}_{…
Light-emitting porous silicon layers prepared on two types of boron-doped p and p+-Si substrates were studied by Raman spectroscopy in a broad frequency range (0–1100 cm−1). Standard phonon confinement model supported by new results from low-frequency scattering permit us to estimate consistently the characteristic di…
Angle-resolved photoemission spectra of the (100) and (110) faces of ${\mathrm{TiO}}_{2}$ have been recorded in the photon-energy range from 18 to 47 eV. These normal emission data have been analyzed on the basis of direct transitions into free-electron-like final states, yielding valence-band dispersion relations, E(…
Monte Carlo simulations of the fluctuating bond lattice model are used to determine the force between colloidal particles immersed in a nonadsorbing polymeric fluid. Monodisperse systems with chain lengths of 20 to 100 segments are studied at occupation fractions ranging from 0.1 to 0.6, covering the semidilute and de…
Temperature dependence of Debye-Waller factor in EXAFS, EELS and ARXPS is calculated for one-dimensional models on the basis of first principle quantum statistical method developed in the previous paper I. In contrast to diffraction Debye-Waller factors for crystal we have no need to worry about the divergence for the…
The crystal structure of recombinant chicken triosephosphate isomerase (TIM, E.C. 5.3.1.1) complexed with the intermediate analogue phosphoglycolohydroxamate (PGH) has been solved by the method of molecular replacement and refined to an R-factor of 18.5% at 1.8-A resolution. The structure is essentially identical to t…
We present band-structure and cluster-model calculations of ${\mathrm{LaCoO}}_{3}$ in the low-spin phase. The purpose of these calculations is to contrast and complement the results and conclusions of recent spectroscopic studies. The total density of states (DOS) is compared to the photoemission spectrum; the agreeme…
The crystal structure of the dimeric gene V protein of bacteriophage f1 was determined using multiwavelength anomalous diffraction on the selenomethionine-containing wild-type and isoleucine-47-->methionine mutant proteins with x-ray diffraction data phased to 2.5 A resolution. The structure of the wild-type protein h…
We present self-consistent ab initio total-energy calculations on ${\mathrm{TiO}}_{2}$ (110) surfaces for which the atomic geometry has been relaxed to equilibrium. For stoichiometric supercells we find no surface states in the bulk band gap, in accord with experiment. Oxygen vacancies on the surface give rise to Ti 3…
First-principles electronic-structure calculations were used to determine the electron-transport properties of ${\mathrm{RuO}}_{2}$ in the rutile structure. Our calculations were performed within the local-density approximation employing soft-core ab initio pseudopotentials and a plane-wave basis. The two independent…
Electronic structures of metallic ${\mathrm{LaNiO}}_{3}$ and insulating ${\mathrm{NdNiO}}_{3}$ are investigated using electron spectroscopies as well as band-structure and model-Hamiltonian calculations. It is shown that there is an increase in the transfer integral, ${\mathit{t}}_{\mathit{p}\mathit{d}}$ in ${\mathrm{…
Lead zirconate (PZ) thin layers were formed by a sol-gel method and crystallized with a pseudocubic (111) or (100) preferred orientation. The field-forced antiferroelectric (AFE)-to-ferroelectric (FE) phase transformation behavior was examined by Sawyer–Tower measurements. Dielectric properties were measured as a func…
An analysis of the island size and separation distributions of Fe islands, observed in the initial stages of growth in the homoepitaxy of Fe on Fe(001) whiskers, shows scaling properties recently predicted in nucleation and growth theories. A critical size of one atom, where islands greater than the critical size unde…
The local density of states (LDOS) of a single disclination and a disclination pair of various configurations in the monolayer graphite is calculated by the recursion method introduced by Haydock [J. Phys. C 5, 2845 (1972)]. The LDOS shows the existence of some resonant states near the Fermi energy. At the Fermi level…
Using a semiempirical molecular-orbital technique, incorporating Car-Parrinello molecular dynamics, the structure and properties of the common aggregates of nitrogen atoms in diamond have been investigated. Nitrogen-vacancy complexes have been examined in the same way, showing that, as is observed, it is energetically…
The D - E hysteresis loop of ferroelectrics is theoretically studied on the basis of the extended Avrami theory. If the sideway velocity depends only on the instant value of the applied field, the volume fraction of the reversed area is expressed as q ( E )=1-exp (- f - d Φ( E )), where f and d are, respectively, the…
A blue-photoluminescence (PL) band, centered at 2.6 eV, was observed in thermally and chemically oxidized light-emitting porous silicon layers with an efficiency that can exceed 0.1%. The PL decay is found to be independent of excitation intensity and detection wavelength, and to be nonexponential with a characteristi…
We report a dielectric anomaly in several perovskites at intermediate frequencies 10\ensuremath{\le}f\ensuremath{\le}${10}^{7}$ Hz in the temperature range 400 \ifmmode^\circ\else\textdegree\fi{}C \ensuremath{\le}T\ensuremath{\le}800 \ifmmode^\circ\else\textdegree\fi{}C. We have found this dielectric maximum in more t…
Abstract Three new types of fillers for polypropylene are investigated. The first two were derived from burnt rice husk ash (RHA), whereas the third, a wood‐based filler, was processed from oil palm trunk. One important characterization of the composites involves the checking for the actual filler content and filler d…