Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** and triplet t**) electronic states were built from zirconium displacement of 0.2 Å in {001} direction. Each ground and excited states were characterized by the correlation of their corresponding geometry with electronic structures and Raman vibrational frequencies which were also identified experimentally. A kind of optical polarization switching was identified by the redistribution of 4dz2 and 4dxz (Zr) orbitals and 2pz O orbital. As a consequence, asymmetric bending and stretching modes theoretically obtained reveal a direct dependence with their polyhedral intracluster and/or extracluster ZrO6 distortions with electronic structure. Then, CL of the as-synthesized BaZrO3 can be interpreted as a result of stable triplet excited states, which are able to trap electrons, delaying the emission process due to spin multiplicity changes. © 2013 AIP Publishing LLC.

Study of the glass transition temperature of as-s glasses for the fabrication of chalcogenide optical fibers

Values of glass transition temperature (Tg) and of linear expansion coefficient (α) for Asx S100-x glasses were measured in the range of concentrations 35 × 42. Because of the importance of the glass formation region 35 × 42 for the optical fibers elaboration, special attention was made on high-pure Asx S100-x glasses. For the glass in the range of 35 × 38, we measure Tg with the interval of x equal to 1 at.% of arsenic. We also measured the Tg values with the interval of x equal to 0.5 at.% of As. We obtained nonlinear behavior of Tg, reflecting the change in molecular composition of As-S glass in the glass composition range studied. The control of such parameters is important to produce optical fibers with specific numerical aperture. © 2013 The American Ceramic Society and Wiley Periodicals, Inc.

Sudden change of quantum discord for a system of two qubits

It is known that quantum discord might experience a sudden transition in its dynamics when calculated for certain Bell-diagonal states (BDS) that are in interaction with their surroundings. We examine this phenomenon, known as the sudden change of quantum discord, considering the case of two qubits independently interacting with dephasing reservoirs. We first demonstrate that, for a class of initial states which can be chosen arbitrarily close to BDS, the transition is in fact not sudden, although it might numerically appear so if not studied carefully. Then, we provide an extension of this discussion covering the X-shaped density matrices. Our findings suggest that the transition of quantum discord might be sudden only for an highly idealized zero-measure subset of states within the set of all possible initial conditions of two qubits. © 2013 American Physical Society.

Luminescence quantum efficiency at 1.5 μm of Er3+-doped tellurite glass determined by thermal lens spectroscopy

Erbium doped tellurite glasses (TeO2 + Li2O + TiO2) were prepared by conventional melt-quenching method to study the influence of the Er3+ concentration on the luminescence quantum efficiency (η) at 1.5 μm. Absorption and luminescence data were used to characterize the samples, and the η parameter was measured using the well-known thermal lens spectroscopy. For low Er3+ concentration, the measured values are around 76%, and the concentration behavior of η shows Er-Er and Er-OH- interactions, which agreed with the measured lifetime values. © 2013 Elsevier B.V. All rights reserved.

Estudo das propriedades ópticas, linear e não linear, e elétrica dos vidros da família Li2O-TeO2-WO3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Role of the reactive atmosphere during the sol-gel synthesis on the enhancing of the emission quantum yield of urea cross-linked tripodal siloxane-based hybrids

Transparent monoliths and films of urea cross-linked tripodal siloxane-based hybrids (named tri-ureasils) were prepared by the sol-gel process, under controlled atmosphere (inside a glove box) and ambient conditions and their structure and optical features were compared. X-ray diffraction data point out that all the materials are essentially amorphous and Si-29 NMR reveal an increase in the condensation degree (0.97) for the hybrids prepared under controlled atmosphere relatively to that found for those prepared under ambient conditions (0.84-0.91). The tri-ureasils are white light emitters under UV/Visible excitation (from 250 to 453 nm) being observed for the composites prepared inside the glove box a significant enhancement (60-80 %) of the absorption coefficient and higher emission quantum yield values (similar to 0.27 and similar to 0.20 for monoliths and films, respectively) relatively to those synthesized under ambient condition.

Quantization of unstable linear scalar fields in static spacetimes

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum versus classical instability of scalar fields in curved backgrounds

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

High fluorescence quantum efficiency of CdSe/ZnS quantum dots embedded in GPTS/TEOS-derived organic/silica hybrid colloids

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quasi-exactly-solvable confining solutions for spin-1 and spin-0 bosons in (1+1)-dimensions with a scalar linear potential

We point out a misleading treatment in the recent literature regarding confining solutions for a scalar potential in the context of the Duffin-Kemmer-Petiau theory. We further present the proper bound-state solutions in terms of the generalized Laguerre polynomials and show that the eigenvalues and eigenfunctions depend on the solutions of algebraic equations involving the potential parameter and the quantum number. (C) 2014 Elsevier Inc. All rights reserved.

Análise fractal de fraturas em regime linear elástico: modo I de carregamento

For the development of this graduate work of fractal fracture behavior, it is necessary to establish references for fractal analysis on fracture surfaces, evaluating, from tests of fracture tenacity on modes I, II and combined I / II, the behavior of fractures in fragile materials, on linear elastic regime. Fractures in the linear elastic regime are described by your fractal behavior by several researchers, especially Mecholsky JJ. The motivation of that present proposal stems from work done by the group and accepted for publication in the journal Materials Science and Engineering A (Horovistiz et al, 2010), where the model of Mecholsky could not be proven for fractures into grooved specimens for tests of diametric compression of titania on mode I. The general objective of this proposal is to quantify the distinguish surface regions formed by different mechanisms of fracture propagation in linear elastic regime in polymeric specimens (phenolic resin), relating tenacity, thickness of the specimens and fractal dimension. The analyzed fractures were obtained from SCB tests in mode I loading, and the acquisition of images taken using an optical reflection microscope and the surface topographies obtained by the extension focus method of reconstruction, calculating the values of fractal dimension with the use of maps of elevations. The fractal dimension was classified as monofractal dimension (Df), when the fracture is described by a single value, or texture size (Dt), which is a macroscopic analysis of the fracture, combined with the structural dimension (Ds), which is a microscopic analysis. The results showed that there is no clear relationship between tenacity, thickness and fractal values for the material investigated. On the other hand it is clear that the fractal values change with the evolution of cracks during the fracture process ... (Complete abstract click electronic access below)

An Informatics Technical Note on Interaction of DNA - Graphene Chemical Sensor System as Reaction-Diffusion Wave-Based Computing System in Ionised Gaseous environments and their Applications Using Theoretical Studies and Scientific Computation Overview

The physics of plasmas encompasses basic problems from the universe and has assured us of promises in diverse applications to be implemented in a wider range of scientific and engineering domains, linked to most of the evolved and evolving fundamental problems. Substantial part of this domain could be described by R–D mechanisms involving two or more species (reaction–diffusion mechanisms). These could further account for the simultaneous non-linear effects of heating, diffusion and other related losses. We mention here that in laboratory scale experiments, a suitable combination of these processes is of vital importance and very much decisive to investigate and compute the net behaviour of plasmas under consideration. Plasmas are being used in the revolution of information processing, so we considered in this technical note a simple framework to discuss and pave the way for better formalisms and Informatics, dealing with diverse domains of science and technologies. The challenging and fascinating aspects of plasma physics is that it requires a great deal of insight in formulating the relevant design problems, which in turn require ingenuity and flexibility in choosing a particular set of mathematical (and/or experimental) tools to implement them.

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.

Quantum Aspects of Solitons and Deformations on Ad'S IND. 4'x C'P POT.3' ('S POT. 7')

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)