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One-dimentional magnonic crystal as a medium with magnetically tunable disorder on a periodical lattice
We show that periodic magnetic nanostructures (magnonic crystals) represent an ideal system for studying excitations on disordered periodical lattices because of the possibility of controlled variation of the degree of disorder by varying the applied magnetic field. Ferromagnetic resonance (FMR) data collected inside…
On the Combination of TDDFT with Molecular Dynamics: New Developments
In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any observable that we wish to look at (including dynamical properties or observables depe…
Hydrolysis-Condensation Kinetics of Different Silane Coupling Agents
The hydrolysis kinetics of 14 alkoxy silane coupling agents were carried out in an ethanol:water 80:20 (w/w) solution under acidic conditions and were monitored by 1H, 13C, and 29Si NMR spectroscopy. Acidic conditions were selected in order to enhance the silanol formation and to slow down the self-condensation betwee…
Upconversion Nanocrystals: Synthesis, Properties, Assembly and Applications
Upconversion nanocrystals represent a new class of nonlinear optical materials that can convert low energy radiation into higher energy radiation. Recent advances in synthesis techniques have produced nanocrystals with controllable size and color emission as well as novel surface properties that enable such attributes…
Enhanced reduction in cell viability by hyperthermia induced by magnetic nanoparticles
Colloidal suspensions of iron oxide magnetic nanoparticles are known to dissipate energy when exposed to an oscillating magnetic field. Such energy dissipation can be employed to locally raise temperature inside a tumor between 41°C and 45°C (hyperthermia) to promote cell death, a treatment known as magnetic fluid hyp…
Atom chips on direct bonded copper substrates
We present the use of direct bonded copper (DBC) for the straightforward fabrication of high power atom chips. Atom chips using DBC have several benefits: excellent copper/substrate adhesion, high purity, thick (>100 μm) copper layers, high substrate thermal conductivity, high aspect ratio wires, the potential for rap…
CO adsorption on Pt induced Ge nanowires
Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the experimentally observed adsorption sites. The CO molecules are found to adsorb prefe…
Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials
The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of $α$-iron is investigated using \textit{ab initio} density-functional theory calculations. We find that the cubic elastic constants and the polycrystalline elastic moduli to a good approximation decrease linearly with increasing…
Anisotropic charge dynamics in detwinned Ba(Fe 1-x Co x ) 2 As 2
We investigate the optical conductivity with light polarized along the in-plane orthorhombic a and b axes of Ba(Fe 1− x Co x ) 2 As 2 for x =0 and 2.5% under uniaxial pressure across their structural and magnetic transitions. The charge dynamics at low frequencies and temperatures on these detwinned, single-domain sam…
Rapid consolidation of powdered materials by induction hot pressing
A rapid hot press system in which the heat is supplied by RF induction to rapidly consolidate thermoelectric materials is described. Use of RF induction heating enables rapid heating and consolidation of powdered materials over a wide temperature range. Such rapid consolidation in nanomaterials is typically performed…
Pt-induced nanowires on Ge(001): a DFT study
We study formation of the nanowires formed after deposition of Pt on a Ge(001) surface. The nanowires form spontaneously after high temperature annealing. They are thermodynamically stable, only one atom wide and up to a few hundred atoms long. Ab initio density functional theory calculations are performed to identify…
The Formation of Self-Assembled Nanowire Arrays on Ge(001): a DFT Study of Pt Induced Nanowire Arrays
Nanowire (NW) arrays form spontaneously after high temperature annealing of a submonolayer deposition of Pt on a Ge(001) surface. These NWs are a single atom wide, with a length limited only by the underlying beta-terrace to which they are uniquely connected. Using ab-initio density functional theory (DFT) calculation…
DFT study of Pt-induced Ge(001) reconstructions
Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Ge-surface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowire…
Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential
We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) (semi-local, orbital-independent, producing accurate semiconductor gaps, see Tran F. and Blaha P., Phys. Rev. Lett. , 102 (2009) 226401 ) to investigate the ele…
Silver nanoparticle toxicity in Drosophila: size does matter
BACKGROUND: Consumer nanotechnology is a growing industry. Silver nanoparticles are the most common nanomaterial added to commercially available products, so understanding the influence that size has on toxicity is integral to the safe use of these new products. This study examined the influence of silver particle siz…
Mesoporous Biocompatible and Acid-Degradable Magnetic Colloidal Nanocrystal Clusters with Sustainable Stability and High Hydrophobic Drug Loading Capacity
Fabrication of magnetic particles (MPs) with high magnetization and large surface area simultaneously is critical for the application of MPs in bioseparation and drug delivery but remains a challenge. In this article, we describe an unprecedented approach to synthesize mesoporous magnetic colloidal nanocrystal cluster…
Superconductivity at 32 K and anisotropy in Tl 0.58 Rb 0.42 Fe 1.72 Se 2 crystals
Tl 0.58 Rb 0.42 Fe 1.72 Se 2 single crystals were successfully synthesized with the Bridgeman method. The physical properties are characterized by electrical resistivity, magnetization and Hall resistivity. Tl 0.58 Rb 0.42 Fe 1.72 Se 2 undergoes a superconducting transition at T c onset =32 K and T c zero =31.4 K. Ext…
Tailoring the morphology and crystallinity of poly(L-lactide acid) electrospun membranes
Biodegradable poly(L-lactic acid) (PLLA) microfibers were prepared by electrospinning by varying the applied potential, solution flow rate and collector conditions. PLLA fibers with smoothly oriented and random morphologies were obtained and characterized by scanning electron microscopy. The optimum fiber orientation…
Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles
3-Benzoyl-5-chlorouracil (3B5CU), a biologically active synthetic molecule, has been analysed at DFT/6-311+ + G(d,p) level and reported for the first time as a potential candidate for nonlinear optical (NLO) applications. The optimised skeleton of 3B5CU molecule is non-planar. The frontier orbital energy gap, dipole m…