Materials Literature
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The isotropic to nematic transition in a system of soft spherocylinders is studied by means of grand canonical Monte Carlo simulations. The probability distribution of the particle density is used to determine the coexistence densities of the isotropic and the nematic phases. The distributions are also used to compute…
The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond (TBB) representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on…
We have studied the electronic structure of the quasi-two-dimensional Co oxides ${\mathrm{NaCo}}_{2}{\mathrm{O}}_{4}({\mathrm{Na}}_{x}{\mathrm{CoO}}_{2},x\ensuremath{\sim}0.5\text{--}0.6),\phantom{\rule{0.2em}{0ex}}{\mathrm{Ca}}_{3}{\mathrm{Co}}_{4}{\mathrm{O}}_{9}$, and ${\mathrm{Bi}}_{2}{\mathrm{Sr}}_{2}{\mathrm{Co}…
We study a system of grafted polymers in a poor solvent by self-consistent-field methods as well as Monte-Carlo simulation methods. We observe a number of different morphological structures including an inverted solvent micelle or hole in the polymer layer, a lamella-like micelle structure, and fused, spherical micell…
We have prepared conducting polymer nanowires of poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS) with diameters under 10 nm by a molecular combing method, and have measured the conductivity of the individual PEDOT nanowires on platinum nanoelectrodes using manipulation with an atomic force microsco…
A modified embedded-atom method (MEAM) interatomic potential for the $\mathrm{Fe}\text{\ensuremath{-}}\mathrm{Cu}$ binary system has been developed using previously developed MEAM potentials of Fe and Cu. The $\mathrm{Fe}\text{\ensuremath{-}}\mathrm{Cu}$ potential was determined by fitting to data on the mixing enthal…
Doped ceria (CeO 2 ) compounds are fluorite‐type oxides that show oxide ionic conductivity higher than yttria‐stabilized zirconia in oxidizing atmosphere. As a consequence of this, considerable interest has been shown in application of these materials for “low” (500°–650°C) temperature operation of solid oxide fuel ce…
The electronic structure of $\mathrm{Ba}{\mathrm{Fe}}_{12}{\mathrm{O}}_{19}$ hexaferrite is calculated using the density functional theory and generalized gradient approximation (GGA). The $\mathrm{GGA}+\mathrm{U}$ method is used to improve the description of strongly correlated $3d$ electrons of Fe. The calculation i…
A flat radical: Oxygen-bridged triphenylamine 1 and its radical cation 2 were prepared. The neutral compound has a shallow bowl structure, whereas the radical cation is planar. The properties of the highly stable radical cation were clarified; such compounds have potential applicability in electronic and magnetic mate…
Abstract For Abstract see ChemInform Abstract in Full Text.
Different from the negative colossal magnetoresistance (CMR) of the ${\mathrm{LaMnO}}_{3}$ compound family, a positive CMR has been discovered at low applied magnetic field and high temperature in the epitaxial $p\text{\ensuremath{-}}n$ heterostructure we fabricated with Sr-doped ${\mathrm{LaMnO}}_{3}$ and Nb-doped ${…
High temperature requirement A (HtrA) and its homologues constitute the HtrA family proteins, a group of heat shock-induced serine proteases. Bacterial HtrA proteins perform crucial functions with regard to protein quality control in the periplasmic space, functioning as both molecular chaperones and proteases. In con…
Understanding the structural underpinnings of magnetism is of great fundamental and practical interest. ${\mathrm{Se}}_{1\ensuremath{-}x}{\mathrm{Te}}_{x}\mathrm{Cu}{\mathrm{O}}_{3}$ solid solutions are model systems for the study of this question, as composition-induced structural changes control their magnetic inter…
The effect of annealing at $250\phantom{\rule{0.2em}{0ex}}\ifmmode^\circ\else\textdegree\fi{}\mathrm{C}$ on the carrier depth profile, Mn distribution, electrical conductivity, and Curie temperature of (Ga,Mn)As layers with thicknesses $\ensuremath{\geqslant}200\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$, grown by molecul…
Detailed magnetization measurements in ${\mathrm{La}}_{5∕8\ensuremath{-}y}{\mathrm{Pr}}_{y}{\mathrm{Ca}}_{3∕8}\mathrm{Mn}{\mathrm{O}}_{3}$, including magnetic relaxation properties, demonstrate the dynamic nature of the phase separated state in manganites. The difference between the field-cooled-cooling and zero-field…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a critical temperature $T_c$ that is reflected in the temperature-dependence of variou…
We demonstrate the method to calculate the spatial distributions of the spin current and accumulation in the multi-terminal ferromagnetic/nonmagnetic hybrid structure using an approximate electro-transmission line. The analyses based on the obtained equation yield the results in good agreement with the experimental on…
These notes review the potential energy landscape thermodynamic formalism and some of its recent applications to the study of supercooled glass forming liquids. They also review the techniques which have been recently developed to quantify the statistical properties of the landscape, i.e. the number and the distributi…
The electronic properties of $p$-doped single-walled carbon nanotube (SWNT) bulk samples were studied by temperature-dependent resistivity and thermopower, optical reflectivity, and Raman spectroscopy. These all give consistent results for the Fermi level downshift $(\ensuremath{\Delta}{E}_{F})$ induced by doping. We…
BACKGROUND: An estimated 275,000 patients undergo heart valve replacement each year. However, existing solutions for valve replacement are complicated by the morbidity associated with lifelong anticoagulation of mechanical valves and the limited durability of bioprostheses. Recent advances in tissue engineering and ou…