Materials Literature
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Ising-like interaction parameters are calculated for alloys of Al with the 3d and 4d transition metals. The interactions are obtained by matching to calculated total energies for supercell compounds on an underlying fcc lattice. The dependence of the parameters on the transition-metal d-band filling displays pronounce…
This paper reviews the different types of merit functions that have been used in the past in optical thin film calculations. Attention is drawn to the power of merit functions which operate on complicated quantities that require one or more integral expressions for their definition. To prove this point, several thin f…
A discussion of the H-H interactions in a metal is given. Based on self-consistent total-energy calculations within the local-density approximation for ${\mathrm{H}}_{2}$ in a homogeneous electron gas, we show that metallic electrons make the H-H interaction more repulsive than in vacuum. Using effective-medium theory…
The particle-size dependence of frequencies and dampings of optical phonons is studied from analyses of Raman-scattering and infrared-absorption spectra of SiC small particles. The particle size ranges from a few nanometers to more than 1 \ensuremath{\mu}m. The measured spectra are explained qualitatively in terms of…
Rugate filters are optical thin film interference structures with sinusoidal refractive index profiles. Two-wavelength reflection filters have been fabricated by codeposition of SiO(2) and TiO(2). Composition modulation was monitored and controlled using quartz crystal rate controllers. The resulting filters exhibited…
Ion-shadowing and -blocking studies of melted layers on the (110) surface of Pb reveal an increasing melt thickness with temperature, which follows first a logarithmic growth law \ensuremath{\Vert}ln(${T}_{m}$-T)\ensuremath{\Vert}, then asymptotically a power law (${T}_{m}$-T${)}^{\mathrm{\ensuremath{-}}r}$, with r=0.…
The low-temperature specific heat (1.5 K to 6 K), the electrical resistivity (1 K to room temperature) and the magnetoresistance at 1.4, 4.2 and 10 K have been measured for the single-grained I-phase of Al–Li–Cu with near 6:4:1 composition grown by the Bridgman method. An etching method, which allows us to dissolve on…
A polarization detector based on the excitation of surface plasmon polaritons on the periodically corrugated metal surface of Schottky structures is presented. The surface modes are only excited by light having the appropriate polarization; they are leaky at the metal-semiconductor interface and are thus radiated into…
We have carried out reflectivity measurements, for photon energies from 2.0 to 5.6 eV in the electronic interband regime, for a series of unannealed ion-implanted GaAs samples which had been exposed to 45-keV ${\mathrm{Be}}^{+}$ ions at various fluences up to 5\ifmmode\times\else\texttimes\fi{}${10}^{14}$ ions/${\math…
Twinned single crystals of the giant magnetostrictive intermetallic compound TbxDy1−xFey with a 〈112〉 axial alignment have been prepared by float-zone solidification with Y varying from 1.90 to 1.98 and X being 0.32 or 0.28. The chemical compositions of the crystals were carefully analyzed. A very sharp jump in the ma…
In this study we analyze the Cu 2 p -XPS in La 2 CuO 4 , CuO and Cu dihalides using the single-site Anderson model with five filled bands. We take into account the multiplet coupling between a Cu 3 d hole and a core hole, and the anisotropic hybridization between the 3 d hole and O 2 p valence band holes. As a result…
Using neutron diffraction, the structural change of a backbone polymer, polybutadiene, is studied when heated from the glass to the melt. On a microscopic scale the temperature dependence of the linear thermal expansion shows a discontinuity below the calorimetric glass transition temperature T g , whereas the correla…
The preparation of amorphous silicon by molecular-dynamics simulations employing the Stillinger-Weber Si potential, via direct slow cooling from the melt, is described. It is shown that previous failures to obtain amorphous Si using these interaction potentials are of kinetic origin, i.e., related to the quench rate e…
An accurate and computationally tractable theoretical procedure for the calculation of the nonresonant, electronic components of the third-order molecular polarizabilities, γ(0;0,0,0), γ(−3ω;ω,ω,ω), and γ(−2ω;ω,ω,0), can be constructed. This procedure partitions γ into a σ-electron component (γσ) and a π-electron comp…
Electronic structure in crystalline \ensuremath{\alpha}-(${\mathrm{Al}}_{114}$${\mathrm{Mn}}_{24}$) is calculated by the linear muffin-tin orbital--atomic-sphere approximation method with the local-density-functional theory. The density of states consists of a set of spiky peaks. The electronic structure is discussed…
The electronic and electrochemical properties of poly(p-phenylene vinylene), poly(thienylene vinylene), and their derivatives with electron donating moieties such as methyl, methoxy, and ethoxy are studied using the newly developed electrochemical potential spectroscopy (ECPS) and optical spectroscopy. It is shown tha…
Resonant Raman scattering has been used to study amorphous carbon and polycrystalline diamond films. The incident photon energies were varied over the range 2.2--4.8 eV. In hydrogenated amorphous carbon films containing both ${\mathrm{sp}}^{3}$- and ${\mathrm{sp}}^{2}$-bonded carbon, a high-frequency shift is observed…
Demagnetizing factors of the rectangular rod and cylinder magnetized uniformly along the long axis are found to be expressed by the simple and approximate expressions 1/(2n+1) and 1/[2(2n/(π)1/2) +1], respectively, where n is the dimensional ratio. The error which is the difference of the value evaluated by 1/(2n+1) f…
For fast and accurate density-functional calculations we devise a small basis set consisting of atom-centered linear muffin-tin orbitals (LMTO's). For the test case Si, an absolute total energy convergence of 0.02 eV/atom is obtained with 22 LMTO's/atom. The calculated lattice constant, elastic constants, phonon frequ…
Using multiconfiguration linear response and Stieltjes imaging moment theory, accurate predictions are given for the photodetachment cross sections of Li - .