Electronic and magnetic properties of Ti(2)O(3), Cr(2)O(3), and Fe(2)O(3) calculated by the screened exchange hybrid density functional.

The electronic and magnetic properties of the transition metal sesqui-oxides Cr(2)O(3), Ti(2)O(3), and Fe(2)O(3) have been calculated using the screened exchange (sX) hybrid density functional. This functional is found to give a band structure, bandgap, and magnetic moment in better agreement with experiment than the local density approximation (LDA) or the LDA+U methods. Ti(2)O(3) is found to be a spin-paired insulator with a bandgap of 0.22 eV in the Ti d orbitals. Cr(2)O(3) in its anti-ferromagnetic phase is an intermediate charge transfer Mott-Hubbard insulator with an indirect bandgap of 3.31 eV. Fe(2)O(3), with anti-ferromagnetic order, is found to be a wide bandgap charge transfer semiconductor with a 2.41 eV gap. Interestingly sX outperforms the HSE functional for the bandgaps of these oxides.

Twisting transition between crystalline and fibrillar phases of aggregated peptides

We study two distinctly ordered condensed phases of polypeptide molecules, amyloid fibrils and amyloidlike microcrystals, and the first-order twisting phase transition between these two states. We derive a single free-energy form which connects both phases. Our model identifies relevant degrees of freedom for describing the collective behavior of supramolecular polypeptide structures, reproduces accurately the results from molecular dynamics simulations as well as from experiments, and sheds light on the uniform nature of the dimensions of different peptide fibrils. © 2012 American Physical Society.

On the transition from finite-volume negatively buoyant releases to continuous fountains

An experimental investigation to identify the source conditions that distinguish finite-volume negatively buoyant fluid projectile behaviour from fountain behaviour in quiescent environments of uniform density is described. Finite-volume releases are governed by their source Froude number Fr D and the aspect ratio L/D of the release, where L denotes the length of the column of fluid dispensed vertically from the nozzle of diameter D. We establish the influence of L/D on the peak rise heights of a release formed by dispensing saline solution into fresh water for 0

Aromaticity on the fly: cyclic transition state stabilization at finite temperature.

We study the transition state of pericyclic reactions at elevated temperature with unbiased ab initio molecular dynamics. We find that the transition state of the intramolecular rearrangements for barbaralane and bullvalene remains aromatic at high temperature despite the significant thermal atomic motions. Structural, magnetic, and electronic properties of the dynamical transition state show the concertedness and aromatic character. Free-energy calculations also support the validity of the transition state theory for the present rearrangement reactions. The calculations demonstrate that cyclic delocalization represents a strong force to synchronize the thermal atomic motions even at high temperatures.

Electrical conduction and optical properties of doped silicon-on-insulator photonic crystals

We investigate the electrical properties of silicon-on-insulator (SOI) photonic crystals as a function of both doping level and air filling factor. The resistance trends can be clearly explained by the presence of a depletion region around the sidewalls of the holes that is caused by band pinning at the surface. To understand the trade-off between the carrier transport and the optical losses due to free electrons in the doped SOI, we also measured the resonant modes of L3 photonic crystal nanocavities and found that surprisingly high doping levels, up to 1018 / cm3, are acceptable for practical devices with Q factors as high as 4× 104. © 2011 American Institute of Physics.

New approaches for enhancing light emission from Er-based materials and devices

In this work, we present some approaches recently developed for enhancing light emission from Er-based materials and devices. We have investigated the luminescence quenching processes limiting quantum efficiency in light-emitting devices based on Si nanoclusters (Si nc) or Er-doped Si nc. It is found that carrier injection, while needed to excite Si nc or Er ions through electron-hole recombination, at the same time produces an efficient non-radiative Auger de-excitation with trapped carriers. A strong light confinement and enhancement of Er emission at 1.54 μm in planar silicon-on-insulator waveguides containing a thin layer (slot) of SiO2 with Er-doped Si nc at the center of the Si core has been obtained. By measuring the guided photoluminescence from the cleaved edge of the sample, we have observed a more than fivefold enhancement of emission for the transverse magnetic mode over the transverse electric one at room temperature. Slot waveguides have also been integrated with a photonic crystal (PhC), consisting of a triangular lattice of holes. An enhancement by more than two orders of magnitude of the Er near-normal emission is observed when the transition is in resonance with an appropriate mode of the PhC slab. Finally, in order to increase the concentration of excitable Er ions, a completely different approach, based on Er disilicate thin films, has been explored. Under proper annealing conditions crystalline and chemically stable Er2Si2O7 films are obtained; these films exhibit a strong luminescence at 1.54 μm owing to the efficient reduction of the defect density. © 2008 Elsevier B.V. All rights reserved.

Enhanced light emission in active silicon-on-insulator photonic crystal slabs and slot waveguides

We present experimental measurements on Silicon-on-insulator (SOI) photonic crystal slabs with an active layer containing Er3+ ions-doped Silicon nanoclusters (Si-nc), showing strong enhancement of 1.54 μm emission at room temperature. We provide a systematic theoretical analysis to interpret such results. In order to get further insight, we discuss experimental data on the guided luminescence of unpatterned SOI planar slot waveguides, which show enhanced light emission in transverse-magnetic (TM) modes over transverse-electric (TE) ones. ©2007 IEEE.

Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA ('screened exchange local density approximation'). Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.