Materials Literature
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Maxwell's equations for electrodynamics of dispersive and absorptive (passive) media are written in the form of the Schrödinger equation with a non-Hermitian Hamiltonian. The Lanczos time-propagation scheme is modified to include non-Hermitian Hamiltonians and used, in combination with the Fourier pseudospectral metho…
Structural and magnetic properties have been studied for polycrystalline Zn1−xMnxO (x=0.02,0.03,0.05). Low-temperature (∼500 °C) synthesis leaves unreacted starting ZnO and manganese oxides. Contrary to a recent report, no bulk ferromagnetism was observed for single-phase materials synthesized in air at temperatures a…
Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy landscape into a collection of basins, and explores them by hopping, which is achieve…
Structural phase transformations in (001)-oriented (1-x)Pb(Mg1/3Nb2/3O3)-32%PbTiO3 (PMN-x%PT) crystals have been investigated by x-ray diffraction. A C->T->MC sequence was observed in both the field-cooled (FC) and zero-field-cooled (ZFC) conditions. Most interestingly, an anomalous increase in the C->T phase boundary…
In the persistent photoconductivity (PPC) phenomenon, illumination of a YBCO thin film junction with a 1mW He-Ne laser leads to the decrease of the critical critical voltage (similar to the threshold voltage). The decrease of the critical votage was reversed by illumination with incadenscent light. The critical voltag…
The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the mos…
In view of the numerous examples in the literature it is attempted to outline a theory of Heisenberg spin systems possessing dimerized ground states (``DGS systems") which comprises all known examples. Whereas classical DGS systems can be completely characterized, it was only possible to provide necessary or sufficien…
Lattice dynamics for five ordered ${\mathrm{PbMg}}_{1∕3}{\mathrm{Nb}}_{2∕3}{\mathrm{O}}_{3}$ supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these instabilities, equilibrium ionic…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below the GT. In order to minimize high-cooling-rate effects and computational times,…
Epitaxial Ti3SiC2(0001) thin films have been deposited by dc magnetron sputtering from three elemental targets of Ti, C, and Si onto MgO(111) and Al2O3(0001) substrates at temperatures of 800–900°C. This process allows composition control to synthesize Mn+1AXn (MAX) phases (M: early transition metal; A: A-group elemen…
The temperature dependence of the upper critical field, Hc2, for both field directions in partially substituted polycrystalline MgB2 was determined. Whereas the suppression of Tc is similar for aluminum and carbon substituted samples, Hc2 is affected by the substitution in profoundly different ways. In the case of Al…
The fundamental magnetic interactions of Pr$_{2}$Fe$_{17}$ are studied by inelastic neutron scattering and anisotropy field measurements. Data analysis confirms the presence of three magnetically inequivalent sites, and reveals an exceptionally large value of the exchange field. The unexpected importance of $J$-mixing…
Spontaneous formation of grains has been observed for the MnAs layer grown by means of MBE on the GaN(0001)-(1x1) surface. Electronic structure of the system was investigated in situ by resonant photoemission spectroscopy. Density of the valence band states of MnAs and its changes due to increase of the layer thicknes…
High-quality epitaxial thin films of EuTiO3 have been grown on the (001) surface of SrTiO3 using pulsed laser deposition. In situ x-ray reflectivity measurements reveal that the growth is two dimensional and enable real-time monitoring of the film thickness and roughness during growth. The film thickness, surface mosa…
Contrary to the conventional wisdom that there is only one unique liquid state for any material, recent evidence suggests that there can be more than two liquid states even for a single-component substance. The transition between these liquid states is called a liquid-liquid phase transition. We report the detailed ex…
Abstract Alumina/poly(methyl methacrylate) (PMMA) nanocomposites were synthesized by an in situ free‐radical polymerization process with 38 and 17 nm diameter γ‐alumina nanoparticles. At extremely low filler weight fractions (<1.0 wt % of 38 nm fillers or < 0.5 wt % of 17 nm fillers) the glass‐transition tempera…
The translocation of single-walled carbon nanotubes (SWNTs) across MCF7 breast cancer cells was demonstrated with radioisotope labeling. Hybrids of SWNT−RNA polymer poly(rU) were formed through a nonspecific binding mechanism which could allow for the dissociation of the poly(rU) from the SWNTs upon delivery. The cell…
Electrogenerated chemiluminescence (ECL) of semiconductor quantum dots in aqueous solutions and its first sensing application were studied by depositing CdSe nanocrystals (NCs) on a paraffin-impregnated graphite electrode (PIGE). The CdSe nanocrystal thin film exhibited two ECL peaks at -1.20 (ECL-1) and -1.50 V (ECL-…
First principles electronic structure simulations are used to study the atomistic detail of the interaction between organic surfactant molecules and the surfaces of CdSe semiconductor nanoparticles. These calculations provide insights into the relaxed atomic geometry of organics bound to semiconductor surfaces at the…
Expressions for the “quantum capacitance” are derived, and regimes are discussed in which this concept may be useful in modeling electronic devices. The degree of quantization is discussed for one- and two-dimensional systems, and it is found that two-dimensional (2D) metals and one-dimensional (1D) metallic carbon na…