Materials Literature
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We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide by means of the $N\mathrm{th}$ order muffin-tin orbital implementation of density functional theory combined with dynamical mean-field theory. The transition is shown to be driven by a correlation-induced enhancement of the c…
The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in large or bulk systems. Functionals whose ene…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated…
The authors report the synthesis of CuBO2, a p-type transparent oxide belonging to Cu-delafossite family. High quality thin films of CuBO2 were deposited on c-plane sapphire substrates by pulsed laser deposition technique. Detailed structural, optical, and electrical characterizations on these films were performed. Op…
Fe nanowires with 70–200nm in diameter and 20–50μm in length were synthesized by a chemical vapor deposition method for electromagnetic wave absorption application. The frequency dependences of relative permittivity (εr) and permeability (μr) were strongly dependent on the diameter of Fe wires. Compared with micromete…
White light was produced exploiting an additive synthesis of red, green, and blue fluorescence through frequency upconversion in fluorolead-germanate glass codoped with Ho3+, Tm3+, and Yb3+. The 475, 540, and 650nm signals were, respectively, assigned to thulium (G41-H63) and holmium (S25;F45)→I85 and F55→I85, excited…
Using a materials by design approach, the authors find a class of ordered oxynitride piezoelectrics with perovskite structure. They predict that ordered YSiO2N and YGeO2N are characterized by large nonlinear optic responses and by some of the largest polarizations known to date.
We present graphic results with high-levels of abstraction to desribe the basic principles and rules of thumb for acoustic or phononic band-gap engineering. We use these rules for developing an improved machien mount for damping acoustic vibrations, a phononic lens and a frequency selective filter in the acoustic regi…
The authors of the Comment ascribe us claims never made while moderating their own previous unsubstantiated statements.
In this work, fundamental results for carrier statistics in graphene two-dimensional sheets and nanoscale ribbons are derived. Though the behavior of intrinsic carrier densities in two-dimennsional graphene sheets is found to differ drastically from traditional semiconductors, very narrow (sub-10nm) ribbons are found…
We investigate the electronic structure of the InAs/InP quantum dots using an atomistic pseudopotential method and compare them to those of the InAs/GaAs QDs. We show that even though the InAs/InP and InAs/GaAs dots have the same dot material, their electronic structure differ significantly in certain aspects, especia…
2007 is a year of celebration and of commemoration for the worldwide community of chemists, physicists, engineers, and biochemists dealing with conducting polymers. It is a year of celebration for this fruitful discovery made by Shirakawa, MacDiarmid, and Heeger1 but it is also a sad year since Prof. MacDiarmid passed…
Abstract Symmetric alkoxide-bridged diruthenium complexes [{Ru(acac)2}2(μ-OMe)2], which are obtained when [Ru(acac)2(CH3CN)2] reacts in methanol, can be separated into two diastereomers by column chromatography, and these diastereomers are found to exhibit different magnetic properties despite their structural similar…
Pristine single-walled carbon nanotubes (p-SWNTs) were converted to 4-chlorophenyl-SWNTs 1 via treatment with 4-chlorophenylamine and isoamylnitrite, and subsequently to 4-mercaptophenyl-SWNTs 2 by using sodium ethanethiolate. Products 1 and 2 were characterized by Raman, UV/vis/NIR, TGA, IR, and 1 H NMR. We report a…
Nanoparticles in the diameter range of 1−10 nm have very unique properties compared to those of bulk metals and molecular compounds. Particle size and shape, interparticle distance, and the nature of organic shell have significant effects on their properties. Though much work on metal nanoparticles has been reported i…
Abstract Growth of bulk nonlinear optical (NLO) single crystals gained new significance with the advent of solid‐state laser sources for opto‐electronic applications. An optically transparent crystal of potassium dihydrogen phosphate (KDP) has been grown from aqueous solution along (001) plane with the aid of modified…
The phosphonated ruthenium complex, [Ru(tpy-PO(3)H(2))(OH(2))(3)](2+) (1) (tpy-PO(3)H(2) = 4'-phosphonato-2,2':6',2' '-terpyridine), was synthesized and attached to glass|ITO or glass|ITO|TiO(2) electrodes. After attachment to the metal oxide surface through the phosphonate linkage, 1 can be oxidized (either chemicall…
Abstract Organic‐inorganic hybrid gels have been synthesized by means of co‐gelation of multi‐functional cyclic siloxane, 1,3,5,7‐tetramethylcyclotetrasiloxane (TMCTS), or cubic silsesquioxane, 1,3,5,7,9,11,13,15‐octakis(dimethylsilyloxy)pentacyclo‐[9,5,1,1,1,1]octasilsesquioxane (POSS), as crosslinking reagents with…
This work examines the precipitation of PCC – pulp composite fillers with varying crystal habits and their effects on the papermaking properties of printing and writing paper. Colloidal (c-PCC), rhombohedral (r-PCC), and scalenohedral types (s-PCC) of composite PCCs were produced and compared with commercial reference…
Complexation of Keggin-type polyoxometalates (POMs), [α-PW 12 O 40 ] 3- (PW), [α-SiW 12 O 40 ] 4- (SiW), and [γ-SiV 2 W 10 O 38 (OH) 2 ] 4- (SiVWH) with cationic transition-metal complexes having a triazacyclononane ligand, [M(tacn) 2 ] n + (M−tacn; M = Co III and Ni II; tacn = 1,4,7-triazacyclononane), yields fine pa…