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.

Optical and structural properties of Er2O3 films grown by magnetron sputtering

The structural properties and the room temperature luminescence of Er 2O3 thin films deposited by magnetron sputtering have been studied. In spite of the well-known high reactivity of rare earth oxides towards silicon, films characterized by good morphological properties have been obtained by using a SiO2 interlayer between the film and the silicon substrate. The evolution of the properties of the Er2O3 films due to thermal annealing processes in oxygen ambient performed at temperatures in the range of 800-1200°C has been investigated in detail. The existence of well defined annealing conditions (rapid treatments at a temperature of 1100°C or higher) allowing to avoid the occurrence of extensive chemical reactions with the oxidized substrate has been demonstrated; under these conditions, the thermal process has a beneficial effect on both structural and optical properties of the film, and an increase of the photoluminescence (PL) intensity by about a factor of 40 with respect to the as-deposited material has been observed. The enhanced efficiency of the photon emission process has been correlated with the longer lifetime of the PL signal. Finally, the conditions leading to a reaction of Er2O3 with the substrate have been also identified, and evidences about the formation of silicate-like phases have been collected. © 2006 American Institute of Physics.

LiMn2-xTixO4 spinel-type compounds (x ≤ 1): Structural, electrical and magnetic properties

LiMn2-xTixO4 compounds with 0 ≤ x ≤ 1 were prepared by solid state reaction and Pechini technique. Powder X-ray diffraction showed that all samples crystallize with the spinel crystal structure (S.G. Fd3-m). The cubic unit-cell parameter increases with the Ti content. The influence of the Ti content and cationic distribution on the magnetic properties of the compounds was studied by measuring the temperature and magnetic field dependences of the magnetization: substitution by non-magnetic d0 Ti4+ ions appeared to weaken the magnetic interactions between the manganese ions. The electrical properties of LiMnTiO4 were studied by AC impedance spectroscopy and DC polarisation measurements, which revealed the electronic character of the conduction process. © 2006 Elsevier B.V. All rights reserved.

Optical and micro-structural properties of high photoluminescence efficiency InGaN/AlInGaN quantum well structures

We have studied the optical properties of a series of InGaN/AlInGaN 10-period multiple quantum wells (MQW) with differing well thickness grown by metal-organic vapor-phase epitaxy that emit at around 380 nm. The aim of this investigation was to optimise the room temperature internal quantum efficiency, thus the quantum well (QW) thicknesses were accordingly chosen so that the overlap of the electron/hole wave function was maximised. At low temperature, we observed a reduction of the photo luminescence decay time with decreasing well width in line with the theoretical predictions. For a structure with well thicknesses of 1.5 nm, we measured a photoluminescence internal quantum efficiency of 67% at room temperature with a peak emission wavelength of 382 nm. (c) 2006 Elsevier B.V. All rights reserved.

Electronic structure and surface properties of SrBi2Ta2O9 and related oxides

The electronic structure of SrBi2Ta2O9 and related oxides such as SrBi2Nb2O9, Bi2WO6 and Bi3Ti4O12 have been calculated by the tight-binding method. In each case, the band gap is about 4.1 eV and the band edge states occur on the Bi-O layers and consist of mixed O p/Bi s states at the top of the valence band and Bi p states at the bottom of the conduction band. The main difference between the compounds is that Nb 5d and Ti 4d states in the Nb and Ti compounds lie lower than the Ta 6d states in the conduction band. The surface pinning levels are found to pin Schottky barriers 0.8 eV below the conduction band edge.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Growth, structural and optical properties of high quality gaAs nanowires for optoelectronics

We investigate how growth parameters may be chosen to obtain high quality GaAs nanowires suitable for optoelectronic device applications. Growth temperature and precursor flows have a significant effect on the morphology, crystallographic quality, intrinsic doping and optical properties of the resulting nanowires. Significantly, we find that low growth temperature and high arsine flow rate improve nanowire optical properties, reduce carbon impurity incorporation and drastically reduce planar crystallographic defects. Additionally, cladding the GaAs nanowire cores in an AlGaAs shell enhances emission efficiency. These high quality nanowires should create new opportunities for optoelectronic devices. © 2008 IEEE.