Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO(3) Assembled Nanoparticles under Decaoctahedral Shape

Periodic first-principles calculations based on density functional theory at the B3LYP level has been carried out to investigate the photoluminescence (PL) emission of BaZrO(3) assembled nanoparticles at room temperature. The defect created in the nanocrystals and their resultant electronic features lead to a diversification of electronic recombination within the BaZrO(3) band gap. Its optical phenomena are discussed in the light of photoluminescence emission at the green-yellow region around 570 nm. The theoretical model for displaced atoms and/or angular changes leads to the breaking of the local symmetry, which is based on the refined structure provided by Rietveld methodology. For each situation a band structure, charge mapping, and density of states were built and analyzed. X-ray diffraction (XRD) patterns, UV-vis measurements, and field emission scanning electron microscopy (FE-SEM) images are essential for a full evaluation of the crystal structure and morphology.

Effect of Different Solvent Ratios (Water/Ethylene Glycol) on the Growth Process of CaMoO(4) Crystals and Their Optical Properties

In this paper, calcium molybdate (CaMoO(4)) crystals (meso- and nanoscale) were synthesized by the coprecipitation method using different solvent volume ratios (water/ethylene glycol). Subsequently, the obtained suspensions were processed in microwave-assisted hydrothermal/solvothermal systems at 140 degrees C for 1 h. These meso- and nanocrystals processed were characterized by X-ray diffraction (X R I)), Fourier transform Raman (FT-Raman), Fourier transform infrared (FT-IR). ultraviolet visible (UV-vis) absorption spectroscopies, held-emission gun scanning electron microscopy (FEG-SEM). transmission electron microscopy (TEM). and photoluminescence (PL) measurements. X RI) patterns and FT-Raman spectra showed that these meso- and nanocrystals have a scheelite-type tetragonal structure without the presence of deleterious phases. FT-IR spectra exhibited a large absorption band situated at around 827 cm(-1), which is associated with the Mo-O anti-symmetric stretching vibrations into the [MoO(4)] clusters. FEG-SEM micrographs indicated that the ethylene glycol concentration in the aqueous solution plays an important role in the morphological evolution of CaMoO(4) crystals. High-resolution TEM micrographs demonstrated that the mesocrystals consist of several aggregated nanoparticles with electron diffraction patterns of monocrystal. In addition, the differences observed in the selected area electron diffraction patterns of CaMoO(4) crystals proved the coexistence of both nano- and mesostructures, First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level were employed in order to understand the band structure find density of states For the CaMoO(4). UV-vis absorption measurements evidenced a variation in optical band gap values (from 3.42 to 3.72 cV) for the distinct morphologies. The blue and green PI. emissions observed in these crystals were ascribed to the intermediary energy levels arising from the distortions on the [MoO(4)] clusters clue to intrinsic defects in the lattice of anisotropic/isotropic crystals.

Dispositivos planares integrados utilizando método dinâmico com metamateriais e PBG

This work presents a theoretical, numerical and computation analysis of parameters of a rectangular microstrip antenna with metamaterial substrate, fin line as a coupler and also integrated devices like integrated filter antenna. It is applied theory to full-wave of Transverse Transmission Line - TTL method, to characterize the magnitude of the substrate and obtain the general equations of the electromagnetic fields. About the metamaterial, they are characterized by permittivity and permeability tensor, reaching to the general equations for the electromagnetic fields of the antenna. It is presented a study about main representation of PBG(Photonic Band Gap) material and its applied for a specific configuration. A few parameters are simulated some structures in order to reduce the physical dimensions and increase the bandwidth. The results are presented through graphs. The theoretical and computational analysis of this work have shown accurate and relatively concise. Conclusions are drawn and suggestions for future work

Materiais supercondutores HTS para arranjos de antenas e aplicação de PBG para micro-ondas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Acoplador e linha de lâmina unilateral e bilateral com substrato fotônico

The aim of this work is to characterize and use the characteristic parameters of the planar structures constructed with fin lines looking for their applications in devices, using PBG Photonic Band Gap photonic materials as substrate, operating in the millimeter and optic wave bands.The PBG theory will be applied for the relative permittivity attainment for the PBG photonic substrate s and p polarizations. The parameters considered in the structures characterization are the complex propagation constant and the characteristic impedance of unilateral and bilateral fin lines that were obtained by the use of the TTL Transverse Transmission Line Method, together with the Method of the Moments. The final part of this work comprises studies related to the behavior of the asymmetric unilateral fin line coupler with photonic substrate. This research opens perspectives for new works in this modern area. Numerical results are shown by means of bi-dimensional and three-dimensional graphics. Conclusions and suggestions for future works are also presented

Order-disorder degree of self-assembled clusters: Influence on photoluminescence emission and morphology of BaxSr1-xTiO3 nanocrystals

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

Cálculos AB initio de propriedades estruturais, eletrônicas e ópticas de colmpostos CaXo3 (X=Si, Ge, Sn)

In this work we present a study of structural, electronic and optical properties, at ambient conditions, of CaSiO3, CaGeO3 and CaSnO3 crystals, all of them a member of Ca-perovskite class. To each one, we have performed density functional theory ab initio calculations within LDA and GGA approximations of the structural parameters, geometry optimization, unit cell volume, density, angles and interatomic length, band structure, carriers effective masses, total and partial density of states, dielectric function, refractive index, optical absorption, reflectivity, optical conductivity and loss function. A result comparative procedure was done between LDA and GGA calculations, a exception to CaSiO3 where only LDA calculation was performed, due high computational cost that its low symmetry crystalline structure imposed. The Ca-perovskite bibliography have shown the absence of electronic structure calculations about this materials, justifying the present work

Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus Rutile

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

Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

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)

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)