Materials Literature
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Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calcu…
We report an innovative approach for the fabrication of highly light transmissive, antireflective optical interfaces. This is possible due to the discovery that metallic nanoparticles may be used as a lithographic mask to etch nonstraightforward structures into fused silica, which results in a quasihexagonal pattern o…
The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the time-dependent, mean-field Newns-Anderson model. Parameters for the model are obtained by fitting to density functional theory calculations, allowing the charge and…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results…
Epitaxial heterostructures of La0.6Sr0.4MnO3 0.7Pb(Mg0.33Nb0.67)O3 0.3PbTiO3 were fabricated on LaNiO3 coated LaAlO3 (100) substrates by pulsed laser ablation. Ferromagnetic and ferroelectric hysteresis established their biferroic nature. Dielectric behviour studied under different magnetic fields over a wide range of…
Methods of modern quantitative texture analysis are applied in order to characterize the crystallographic texture of various non-oriented electrical steel grades in view of their relation with the magnetic properties of the steel sheet. A texture parameter is defined which quantifies the density of <mml:math xmlns:mml…
Fluorescence resonance energy transfer (FRET) characteristics, including the efficiency, donor-acceptor distance, and binding strength of six fluorescent protein (FP)-quantum dot (QD) pairs were quantified, demonstrating that FPs are efficient acceptors for QD donors with up to 90% quenching of QD fluorescence and tha…
One of the methods to render CdSe/ZnS core-shell quantum dots(QDots) water-soluble is to functionalize the surface with carboxylate groups by the use of heterobifunctional ligands such as 3-mercaptopropionic acid, where the thiolic end binds onto the outer ZnS shell. However, currently available ligand-exchange proced…
When systems that can undergo phase separation between two coexisting phases in the bulk are confined in thin film geometry between parallel walls, the phase behavior can be profoundly modified. These phenomena shall be described and exemplified by computer simulations of the Asakura-Oosawa model for colloid-polymer m…
The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method with the local spin density approximation (LSDA) for treating effects of exchange…
Neodymium doped yttrium aluminum garnet powders (Nd:YAG or (Y{1-x}Nd{x})3Al5O12, x=0.15, 0.25, or 0.30, respectively) were prepared by a sol-gel technique. By DTA measurements up to 2000 deg C eutectic and liquidus temperatures could be determined. Exothermal peaks in the second and subsequent DTA heating runs indicat…
We present ab initio calculations of the evolution of anisotropic magnetoresistance (AMR) in Ni nanocontacts from the ballistic to the tunnel regime. We find an extraordinary enhancement of AMR, compared to bulk, in two scenarios. In systems without localized states, like chemically pure break junctions, large AMR onl…
The site preference of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl is studied using a combination of first-principles supercell calculations and the statistical mechanical Wagner-Schottky model. Our key finding is that both temperature and alloy stoichiometry can strongly affect the sit…
Using first-principles calculations, we model the chemical vapor deposition (CVD) growth of carbon nanotubes (CNT) on nanoparticles of late-transition (Ni, Pd, Pt) and coinage (Cu, Ag, Au) metals. The process is analyzed in terms of the binding of mono- and diatomic carbon species, their diffusion pathways, and the st…
The determinant influences of oxidants on the single-crystalline nature of manganese oxides (i.e., Mn 3 O 4 and MnOOH single crystals) through a low-temperature hydrothermal synthesis route from a simple aqueous solution containing 20 mM Mn(CH 3 COO) 2 ·4H 2 O at 120 °C are demonstrated in this work. The absence of ox…
Abstract The aim of this study is to evaluate the efficiency of different intumescent formulations to flame retard polylactic acid (PLA). First, the ammonium polyphosphate (APP)/pentaerythritol (PER) system is chosen because it previously demonstrated a good behavior for polyethylenic matrices. The PER is then substit…
Titanium dioxide nanoparticles (nano-TiO2) are widely used as a photocatalyst in air and water remediation. These nanoparticles are known to induce toxicity; however, their cytotoxic mechanism is not fully understood. In this study, we investigated the underlying mechanism of nano-TiO2-induced cytotoxicity in peripher…
Chromium doped zinc telluride thin films with various doping concentrations are fabricated by magnetron sputtering. These films are ferromagnetic and the Curie temperature increases with Cr concentration. X-ray diffraction, transmission electron microscopy, and magnetic circular dichroism characterizations show that t…
By means of high resolution synchrotron X-ray and neutron powder diffraction we have investigated the structural evolution of Pr 0.50 Ca 0.50 Mn 0.99 Ti 0.01 O 3 . We have found two structural transitions on cooling; the first takes place at T CO ≃ 240 K and the second in a wide temperature range around 100−140 K. Bel…
A monocrystalline diamond detector was used for measurements of soft x-ray and ion emission from laser plasma obtained with the use of the PALS Asterix laser at intensities on the order of 1016 W/cm2 and pulse duration of 300 ps. Measurements were performed by varying the laser intensity and the focal position of the…