Materials Literature
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We present a short critical overview of different microscopic models for nonrelativistic and relativistic magnetoelectric coupling including the so-called "spin current scenario", ab-initio calculations, and several recent microscopic approaches to a spin-dependent electric polarization in 3d oxides.
The authors studied an effect of ferromagnetic (Co20Fe60B20 or Fe) layer insertion on tunnel magnetoresistance (TMR) properties of MgO-barrier magnetic tunnel junctions (MTJs) with CoFe/Pd multilayer electrodes. TMR ratio in MTJs with CoFeB/MgO/Fe stack reached 67% at an-nealing temperature (Ta) of 200 degree C and th…
A mesoporous silica film acts as a template and a potential equalizer between the edge/defect sites and the basal plane of a graphene sheet. Using an electrochemical deposition method of CdSe on these graphene sheets covered with a silica film results in CdSe quantum dots that are evenly distributed in regular hexagon…
We report on the magnetic properties and the crystallographic structure of the cobalt nanowire arrays as a function of their nanoscale dimensions. X-ray diffraction measurements show the appearance of an in-plane HCP-Co phase for nanowires with 50 nm diameter, suggesting a partial reorientation of the magnetocrystalli…
We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is introduced by an Eley-Rideal-type mechanism that occurs with probability p, 0 <= p <=…
We study the role of the attractive intermolecular forces in the viscous regime of a simple glass-forming liquid by using computer simulations. To this end, we compare the structure and the dynamics of a standard Lennard-Jones glass-forming liquid model with and without the attractive tail of the interaction potential…
Abstract Density functional theory (DFT) at the B3LYP/6‐31G (d,p) and BP86/CEP‐31G* basis set levels and ab initio calculations using the RHF/6‐31G (d,p) methods were performed on four sulfonamides (namely sulfaacetamide (SAM), sulfapyridine (SPY), sulfamerazine (SMR), and sulfathiazole (STI)) used as corrosion inhibi…
This paper presents a solution for energy microgeneration through energy harvesting by taking advantage of temperature differences that are converted into electrical energy using the Seebeck effect. A thermoelectric microconverter for energy scavenging systems that can supply low-power electronics was fabricated using…
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition. At low particle concentrations, these systems behave like simple atomic mixtures…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The method uses a constrained variational optimization, based on an expansion of th…
We consider the familiar problem of a bump, or ruck, in a rug. Under lateral compression, a rug bends out of the plane forming a ruck -- a localized region in which it is no longer in contact with the floor. We show that when the external force that created the ruck is removed, the ruck flattens out unless the initial…
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTElectric Field Poled Organic Electro-optic Materials: State of the Art and Future ProspectsLarry R. Dalton*, Philip A. Sullivan, and Denise H. BaleView Author Information Department of Chemistry, University of Washington, Seattle, Washington 98195* Fax: +1-206-616-8602. E-mai…
In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate for GaN and related alloys, the availability of high-quality large bulk single crystals, the strong luminescence demonstrated in optica…
We investigate the effect of steel plate lining at the rear face of the reinforced concrete panel on the ballistic properties using the semi-empirical model. We determine the structure of the two-layered shield that provides the maximum critical velocity for a given area density and depends on the mechanical propertie…
We use molecular dynamics simulations to investigate whether two different structural quantities, free volume per particle and a metric for local translational order, can be related to the shear rate–dependent viscosity of a model colloidal fluid. Our results suggest that while the characteristic auto correlation time…
The dependence of elastic constants on the applied strain for the tetragonal phase of both a defected and an ideal Na1/2Bi1/2TiO3 crystal was calculated from first principles. It was found that the elastic constants show different behavior for compression and elongation. The various values of elastic constants have be…
Rate coefficients for radiative association of silicon and carbon atoms to form silicon carbide molecule (SiC) are estimated. The radiative association of Si(3P) and C(3P) atoms mainly occurs through the C3Π state followed by radiative decay to the X3Π state. For the temperature range of 300–14 000 K, the rate coeffic…
Abstract The AO and TiO 2 terminations have been constructed for the ATiO 3 (001) surface. The cleavage and surface energies, surface grand potential and surface relaxation have been calculated for the two types of terminations using ab initio plane waves ultrasoft pseudopotential method based on local density approxi…
I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each…
Reflection of waves at planar interfaces associated with a uniaxial medium is theoretically analyzed by examining the boundary condition and the dispersion relation. Simple global expressions of incident and reflected angles of both wave vectors and ray vectors are derived. The relations between them are obtained. It…