Materials Literature
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Self-consistent band-energy-structure calculations of the band-energy structure of ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ single-crystalline films grown on ${\mathrm{SiO}}_{2}$ and Si surfaces, with a thickness of about 1 \ensuremath{\mu}m, have been carried out in order to simulate thermopower behaviors. The norm-conse…
Die Kombination langlebiger, spektralreiner Emission von YbIII-Ionen mit der ausgeprägten Fähigkeit organischer Farbstoffe zur Lichtabsorption ergibt photolumineszente Lanthanoidkomplexe, die eine neue Klasse von Lumineszenzmarkern für biologisch und/oder medizinisch relevante Verbindungen sein könnten. Der gezeigte w…
Three current methods, used to evaluate exchange coupling constants in molecular magnetism, i.e., the molecular orbital (MO) model [Hay et al., J. Am. Chem. Soc. 94, 4884 (1975)], the valence bond (VB) model [Kahn and Briat, J. Chem. Soc. Trans. II 72, 268 (1976)], and the broken symmetry (BS) model [Noodleman, J. Che…
Density-functional calculations have been performed to investigate the reaction of diamond (100) surfaces with the hydrogen and methyl radical. In the present study, the plasma chemical-vapor deposition process using ${\mathrm{CH}}_{4}/{\mathrm{H}}_{2}$ gas was considered. The reactions with vapor ${\mathrm{CH}}_{3}$…
A detailed structural analysis of the $\mathrm{NiO}(111)\ensuremath{-}p(2\ifmmode\times\else\texttimes\fi{}2)$ surface by surface x-ray diffraction is presented and previous interpretations are revisited. The surface adopts the octopolar reconstruction after air annealing and a spinel-like configuration after UHV anne…
Heusler alloy Ni2MnGa thin films have been grown pseudomorphically on a relaxed NiGa interlayer on GaAs(001) by molecular-beam epitaxy. In situ reflection high-energy electron diffraction patterns, ex situ x-ray diffraction, and cross-sectional view transmission electron microscopy electron diffraction patterns confir…
We discuss the relevance of the Stillinger and Weber approach to the glass transition investigating the nonequilibrium behavior of models with nontrivial dynamics, but with simple equilibrium properties. We consider a family of 1D constrained kinetic models, which interpolates between the asymmetric chain introduced b…
Atomic level quantities are valuable tools in probing the local structural characteristics of amorphous materials. In this paper, we utilize the concept of atomic level stresses to study the problem of intrinsic stress in tetrahedral amorphous carbon. The stresses are extracted from the local energetics, based on the…
As a first step toward examination of ferromagnetic polymers and dendrimers by ab initio crystal orbital methods, we elucidated candidates for monomer units with the high-spin ground states in the previous study of Part I [J. Chem. Phys. 113, 4035 (2000)] by employing density-functional (DFT) methods using Becke’s and…
Oxide ion conductivity in La(2)GeO(5)-based oxide was investigated and it was found that La-deficient La(2)GeO(5) exhibits oxide ion conductivity over a wide range of oxygen partial pressure. The crystal structure of La(2)GeO(5) was estimated to be monoclinic with P2(1)/c space group. Conductivity increased with incre…
We have studied an alumina/zirconia interface using the all-electron projector augmented wave formalism within density functional theory. We present the electronic, structural, and energetic properties of the ${\mathrm{ZrO}}_{2}(001)/\ensuremath{\alpha}\ensuremath{-}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}(11\ifmmode\bar\els…
Two complementary strategies are presented for the anchoring of molecular palladium complexes, of cobalt or platinum clusters or of gold colloids inside the nanopores of alumina membranes. The first consists in the one step condensation of an alkoxysilyl functional group carried by the metal complex with the hydroxy g…
A series of coherently strained multilayer thin films of ${\mathrm{SrTiO}}_{3}{/\mathrm{L}\mathrm{a}}_{2/3}{\mathrm{Ba}}_{1/3}{\mathrm{MnO}}_{3}$ have been fabricated on (100) ${\mathrm{SrTiO}}_{3}$ and (100) ${\mathrm{NdGaO}}_{3}$ substrates by laser molecular-beam epitaxy. By the in-plane coherency strain the out-of…
The synthesis, structural characterisation and properties of a number of phthalocyanine-containing dendrimers are described. Peripheral substitution of phthalocyanine (Pc) with four poly(aryl ether) dendritic wedges (1st, 2nd or 3rd generation) produces materials whose properties are dominated both by the columnar sel…
A supramolecular assembly with eight peripheral ruthenium(II) tris(bipyridine), [Ru(bpy) 3 ] 2+, units covalently linked to a carbosilane dendrimer platform has been synthesized. 1 H NMR and MALDI-TOF mass spectrometry confirm the target structure. Spectroscopic and electrochemical studies disclose that the identical…
Using reflectivity and picosecond time-resolved photoluminescence, we have studied the intrinsic optical properties of negatively charged excitons in modulation doped CdTe quantum wells. In emission, we observe simultaneously a low energy exponential tail in the charged exciton spectral line and a linear increase of i…
A novel trilinkable thiophene-containing second-order nonlinear optical (NLO) chromophore [(HO) 3 FTC] was synthesized from a trilinkable donor bridge and a tricyanofuran electron acceptor (TCF). The TCF acceptor was modified with two butyls which greatly increased solubility and processability of the trihydroxy-funct…
A high μβ isophorone-derived phenyltetraene chromophore (denoted CLD-5) was synthesized. The chromophore was modified with a hexyl group at the middle of the π-conjugate bridge to improve solubility and processability and was dihydroxy-functionalized for covalent incorporation into various cross-linked PU polymer syst…
The crystal structure of the normal phase in {N(CH 3 ) 4 } 2 MnCl 4 has been analyzed for two models: a displacive model and a disordered model. In the former model, the constituent tetrahedra of tetramethylammonium and tetrachloromanganate satisfy a mirror symmetry themselves imposed by the crystal symmetry. In the l…
Measured infrared dielectric function spectra ranging from 300 to 1400 cm−1 for thermally grown silicon dioxide films were studied. The dielectric function spectra were calculated by requiring the calculated spectra to fit to the actual spectra. The peak line shape of the dielectric function can be described by a Gaus…