Materials Literature
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The effective mass is one of the main factors for enlarging the Seebeck coefficient and electronic conductivity of SrTiO3-based thermoelectric materials [1,2]. The goal of this paper is to clarify, how superlattices can change the effective mass and other features of the bandstructure. The natural Ruddlesden-Popper ph…
The dramatically different DNA-binding properties of the two isomeric forms of a photochromic spiropyran have been demonstrated, enabling photoswitched DNA binding. The closed, UV-absorbing form shows no signs of interaction with DNA. Upon UV exposure the spiropyran is isomerized to the open form that binds to DNA by…
Perovskite-type CaMn(1-x)Nb(x)O(3+/-delta) (x = 0.02, 0.05, and 0.08) compounds were synthesized by applying both a "chimie douce" (SC) synthesis and a classical solid state reaction (SSR) method. The crystallographic parameters of the resulting phases were determined from X-ray, electron, and neutron diffraction data…
A straightforward and effective polyol route for the controllable synthesis of high-quality gold (Au) octahedra with uniform size is presented in an ethylene glycol solution. Large-scale Au octahedra with the size ranging from tens to hundreds of nanometers were selectively synthesized in high-yield. The surfaces of o…
We describe electrical transport in ideal single-layer graphene at zero applied gate voltage. There is a crossover from collisionless transport at frequencies larger than ${k}_{B}T/\ensuremath{\hbar}$ ($T$ is the temperature) to collision-dominated transport at lower frequencies. The dc conductivity is computed by the…
We have studied the adsorption of gas molecules (CO, NO, NO 2, O 2, N 2, CO 2, and NH 3 ) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band structures are obtained. We find that the electronic and transport properties of…
We consider the iron pnictides in terms of a proximity to a Mott insulator. The superexchange interactions contain competing nearest-neighbor and next-nearest-neighbor components. In the undoped parent compound, these frustrated interactions lead to a two-sublattice collinear antiferromagnet (each sublattice forming a…
Clay mineral association in water insoluble residue of 33 rock salt samples from Miocene evaporites of the Carpathian Foredeep were investigated by means of X-ray diffraction (XRD). The clay minerals of halite facies of the Carpathian Region of Ukraine in both Eger-Eggenburgian (Vorotyshcha suite) and Badenian (Tyras…
Abstract Vinyl‐terminated isotactic polystyrene macromonomers were copolymerized with ethylene and 1‐octene to new polyolefin graft copolymers with crystallizable polystyrene side chains. The iPS content was varied from 4 to 78 wt.‐% using different metallocene and halfsandwich catalysts. No solubility problems of the…
We have investigated the effect of cold drawing on the motion of phenylene rings in bisphenol-A polycarbonate by neutron scattering. The intensity scattered by isotropic and stretched polycarbonate is different, the quasielastic broadening being larger for the isotropic sample. This difference can be well accounted fo…
Polarization switching in ferroelectric polymers is studied using a multiscale framework. A continuum Landau-Ginzburg-Devonshire model for a first-order phase transition is parametrized for ideal all trans chains of P(VDF-TrFE) (70:30) copolymers using data obtained from molecular-dynamics (MD) simulations. Thermal fl…
Density functional theory was used to estimate the third-order hypersusceptibility chi (3) of the alpha-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for alpha-SiO2 cristobalite (as a model structure for glassy silica). The attempt was made to gain a physical insight into the nature of th…
Zirconium phosphate (ZrP 2 O 7 ) powder is synthesized by direct reaction between ZrO 2 and H 3 PO 4 and is used to prepare ZrP 2 O 7 ceramics with MgO and Al 2 O 3 as the sintering additives by pressureless sintering technique. The mechanism of reaction between ZrO 2 and H 3 PO 4 is analyzed. The results suggest that…
The electronic structures of zigzag bilayer graphite nanoribbons (Z-BGNRs) with various ribbon widths N are studied within the tight binding approximation. Neglecting the inter-layer hopping amplitude γ 4 , which is an order of magnitude smaller than the other inter-layer hopping parameters, there exist two fixed Ferm…
Transitional metal doped ZnO is a good candidate for dilute magnetic semiconductors possessing high Curie temperature ferromagnetism. The local atomic configuration of dopant elements in ZnO is an important issue for understanding their ferromagnetic mechanism. In this work Co, Mn, and Cu doped ZnO nanoparticles with…
The total scattering structure factor of liquid tin tetraiodide (SnI(4)) has been interpreted by means of reverse Monte Carlo (RMC) modeling. From the sets of particle coordinates provided by RMC, which are consistent with experimental results within errors, partial radial distribution functions as well as correlation…
The density functional restricted-unrestricted approach for treatments of spin polarization effects in molecular properties using spin restricted Kohn-Sham theory has been extended from linear to nonlinear properties. It is shown that the spin polarization contribution to a nonlinear property has the form of a quadrat…
This paper questions the mode of collapse of some simple softening nonlocal structural systems comprising the classical cantilever beam. Nanobeams can be concerned by such an elementary model. The homogeneous cantilever beam loaded by a concentrated force at its extremity is first considered as a structural paradigm.…
Intense and broad visible photoluminescent (PL) band was observed at room temperature in disordered Pb(Zr0.53Ti0.47)O3 powders. Structural order-disorder was evaluated by different methods. XANES results pointed to the presence of different coordination modes of disordered Ti powders, and in the ordered sample the loc…
A facile one-pot synthesis route for preparation of a well-ordered cubic mesoporous silica SBA-1 functionalized with -COOH functional groups is reported for the first time. The results of 29Si{1H} HETCOR NMR provide direct evidence for the interactions between the carboxylic acid and silanol groups in carboxylic acid…