Induced crystallization on tellurite 20Li(2)O-80TeO(2) glass

Crystallization kinetics and structure of 20Li(2)O-80TeO(2) glasses are studied using x-ray diffraction, Fourier transform infrared spectroscopy and differential scanning calorimetry techniques. XRD results show gamma-TeO2, alpha-TeO2 and Li2Te2O5 phase crystallization in the glass matrix. The infrared band structure of this glass is similar to that observed in glassy TeO2. Activation energies were evaluated from Lorentzian three-peak deconvolution of the DSC crystallization peak recorded at different particle sizes. As the obtained activation values were very close, it was not possible to establish a hierarchy on the crystallization of this glass. In addition, the height of the Lorentzian peaks ( delta T-P1, delta T-P2 and delta T-P3) for each sample was measured and plotted against the nucleation temperature. The presence of two maxima at around 284 and 304 degrees C suggests at least two maximum nucleation temperatures in the studied 20Li(2)O-80TeO(2) glass.

Effects of the particle size and nucleation temperature on tellurite 20Li(2)O-80TeO(2) glass crystallization

20Li(2)O-80TeMO(2) glasses were heat annealed at different temperatures between T-g and T-x and studied by using XRD, FTIR spectroscopy and DSC techniques to understand the crystallization kinetics in this glass matrix. The infrared band structure of this glass is similar to what was observed in glassy TeO2. XRD results reveal the presence of three distinct crystalline gamma-TeO2, alpha-TeO2 and Li2Te2O5 phases during the crystallization process. This is a first report of gamma-TeO2 phase crystallization in this glass matrix. DSC results confinn the crystallization of three distinct structures in the glass. In summary, our results suggest a crystallization hierarchy on this glass matrix since the gamma-TeO2 and alpha-TeO2 phases crystallization occurs before the Li2Te2O5 phase crystallization. (c) 2006 Elsevier B.V. All rights reserved.

Crystallization kinetics and thermal properties of 20Li(2)O-80TeO(2) glass

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Espectros fractais em sistemas nanoestruturados e cristais fotônicos

The study of the elementary excitations such as photons, phonons, plasmons, polaritons, polarons, excitons and magnons, in crystalline solids and nanostructures systems are nowdays important active field for research works in solid state physics as well as in statistical physics. With this aim in mind, this work has two distinct parts. In the first one, we investigate the propagation of excitons polaritons in nanostructured periodic and quasiperiodic multilayers, from the description of the behavior for bulk and surface modes in their individual constituents. Through analytical, as well as computational numerical calculation, we obtain the spectra for both surface and bulk exciton-polaritons modes in the superstructures. Besides, we investigate also how the quasiperiodicity modifies the band structure related to the periodic case, stressing their amazing self-similar behavior leaving to their fractal/multifractal aspects. Afterwards, we present our results related to the so-called photonic crystals, the eletromagnetic analogue of the electronic crystalline structure. We consider periodic and quasiperiodic structures, in which one of their component presents a negative refractive index. This unusual optic characteristic is obtained when the electric permissivity and the magnetic permeability µ are both negatives for the same range of angular frequency ω of the incident wave. The given curves show how the transmission of the photon waves is modified, with a striking self-similar profile. Moreover, we analyze the modification of the usual Planck´s thermal spectrum when we use a quasiperiodic fotonic superlattice as a filter.

The few scales of nuclei and nuclear matter

The well-known correlations of low-energy three and four-nucleon observables with a typical three-nucleon scale (e.g., the Tjon line) is extended to light nuclei and nuclear matter. Evidence for the scaling between light nuclei binding energies and the triton one are pointed out. We argue that the saturation energy and density of nuclear matter are correlated to the triton binding energy. The available systematic nuclear matter calculations indicate a possible band structure representing these correlations. (c) 2006 Elsevier B.V. All rights reserved.

Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO3 Assembled Nanoparticles under Decaoctahedral Shape

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

Spectroscopy properties and energy level location of Gd(2)O(2)S:Pr(3+),Ce(3+)

In this work we propose the study of the spectroscopy properties and the energy level location of Ce(3+) and Pr(3+) in Gd(2)O(2)S, along with the effects of Ce(4+) (Ce(2)O(2)S(2)) incorporation in Gd(2)O(2)S and Gd(2)O(2)S: Pr(3+) in order to understand the formation and position of the associated defects energy levels in relation to the band structure of Gd(2)O(2)S and Pr(3+) energy levels. Ce-, Pr(3+)-doped and Pr(3+), Ce-doped Gd(2)O(2)S were prepared by the sulfidization of a basic gadolinium carbonate with S(8) using H(2)/N(2) (3.0/97.0%) and air during the firing of the precursor. Samples were analyzed by X-ray diffraction in order to guarantee the formation of the Gd(2)O(2)S single phase. Diffuse reflectance spectroscopy and luminescent measurements (emission/excitation) were used to locate Ce(3+), Pr(3+) and defects energy levels in relation to the band structure of Gd(2)O(2)S. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

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

Fabrication and analysis of self-assembled photonic crystals structures

This paper presents the fabrication and analysis of a three-dimensional FCC photonic crystal (PhC) based on a self-assembly synthesis of monodispersive latex spheres. Experimental optical characterization, achieved by measurements of the specular reflectance under variable angles, indicated the clear presence of a Bragg diffraction pattern. Results are further explored by theoretical calculations based on the Finite Difference Time Domain (FDTD) method to determine the full PhC band structure.

Electronic and structural properties of the (001) SrZrO3 surface

The structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The relaxation effects for two symmetric and asymmetric terminations are analyzed. The electronic and energy band properties are discussed on the basis of band structure as well density of states. There is a more significant rumpling in the SrO as compared to the ZrO2 terminated surfaces. The calculated indirect gap is 4.856, 4.562, 4.637 eV for bulk, ZrO2 and asymmetric terminations, respectively. The gap becomes direct; 4.536 eV; for SrO termination. The contour in the (110) diagonal plane indicates a partial covalent character between Zr and 0 atoms for the SrO terminated surface. (c) 2007 Elsevier B.V. All rights reserved.

Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-xCaxTiO3 (x=0.0, 0.25, 0.50, and 0.75). Based on our findings, we propose that the pseudocubic structure of these perovskites presents a long-range tendency for cubic symmetry, while the short-range displacements bring the solid solution to a tetragonal symmetry. The results are discussed in terms of x-ray diffraction, structural optimized parameters, Raman spectroscopy, band structure, density of states, Mulliken charge, and overlap population.

Effect of Different Solvent Ratios (Water/Ethylene Glycol) on the Growth Process of CaMoO4 Crystals and Their Optical Properties

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

BaZrO3 Photoluminescence Property: An Ab Initio Analysis of Structural Deformation and Symmetry Changes

This article reports a theoretical study based on experimental results for barium zirconate, BaZrO3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order-disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 694-701, 2011

Electronic and structural properties of the (10(1)over-bar0) and (11(2)over-bar0) ZnO surfaces

The structural and electronic properties of ZnO (10 (1) over bar0) and (11 (2) over bar0) surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The stability and relaxation effects for both surfaces were analyzed. The electronic and energy band properties were discussed on the basis of band structure as well as density of states. There is a significant relaxation in the (10 (1) over bar0) as compared to the (11 (2) over bar0) terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk, (10 (1) over bar0), and (11 (2) over bar0) surfaces, respectively. The band structures for both surfaces are very similar.