Very Intense Distinct Blue and Red Photoluminescence Emission in MgTiO3 Thin Films Prepared by the Polymeric Precursor Method: An Experimental and Theoretical Approach

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Ligand-rare-earth ion energy transfer in coordination compounds. A theoretical approach

A theoretical approach to the energy transfer process that occurs between a ligand and a rare-earth ion in luminescent complexes is presented. A discussion on the energy transfer mechanisms involved and on the associated selection rules is made. Numerical estimates are also presented.

Photoluminescence in disordered sm-doped PbTiO3: Experimental and theoretical approach

Sm-doped PbTiO3 powder was synthesized by the polymeric precursor method, and was heat treated at different temperatures. The x-ray diffraction, photoluminescence, and UV-visible were used as a probe for the structural order degree short-, intermediate-, and long-range orders. Sm-3+ ions were used as markers of these order-disorder transformations in the PbTiO3 system. From the Rietveld refinement of the Sm-doped PbTiO3 x-ray diffraction data, structural models were obtained and analyzed by periodic ab initio quantum mechanical calculations using the CRYSTAL 98 package within the framework of density functional theory at the B3LYP level. This program can yield important information regarding the structural and electronic properties of crystalline and disordered structures. The experimental and theoretical results indicate the presence of the localized states in the band gap, due to the symmetry break, which is responsible for visible photoluminescence at room temperature in the disordered structure. (c) 2006 American Institute of Physics.

Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach

Samarium doped PbTiO3 (PT:Sm) and pure PbTiO3 (PT) powders were obtained by polymeric precursor method. These powders were characterized by X-ray diffraction (XRD) and theoretical calculations using the CRYSTAL98 program. The effect of the samarium atom is taken into account only indirectly. The experimental models were compared with the cubic (ideal) and tetragonal theoretical models. The structure deformations existent in the experimental compounds were analyzed from the tiny structural differences that lead to perturbations in the crystal orbital splittings. This paper proposes an efficient alternative methodology for defining structural distortions. (c) 2007 Elsevier B.V. All rights reserved.

Structural conditions that leads to photoluminescence emission in SrTiO3: An experimental and theoretical approach

Complex cluster [TiO5 center dot V-O(z)] and [SrO11 center dot V-O(z)] (where V-O(z)=V-O(X), V-O(center dot), V-O(center dot center dot)) vacancies were identified in disordered SrTiO3 powders prepared by the polymeric precursor method, based on experimental measurements by x-ray absorption near edge structure spectroscopy. The paramagnetic complex states of [TiO5 center dot V-O(center dot)] and [SrO11 center dot V-O(center dot)] with unpaired electrons were confirmed by electron paramagnetic resonance spectroscopy. The disordered powders showed strong photoluminescence at room temperature. Structural defects of disordered powders, in terms of band diagram, density of states, and electronic charges, were interpreted using high-level quantum mechanical calculations in the density functional framework. The four periodic models used here were consistent with the experimental data and explained the presence of photoluminescence. (C) 2008 American Institute of Physics.

Theoretical approach including friction for determining strain limits in punch stretching of anisotropic sheet metals

A new analytical theory including friction was developed to assess strain limits in punch stretching of anisotropic sheet metals. This new approach takes into consideration the anisotropic behaviour of sheet materials and could explain the mechanical behaviour of a variety of anisotropic sheet materials. The theory explains the sheet metal failure so for the drawing as the stretching region of the forming limit curve, particularly for materials that present the strain-ratio dependence of limit strain ε 1, where dε 1/dρ is not always greater than zero. dε 1/ dρ or dε 1/dε 2 could be equal to or smaller than zero for a range of materials. Therefore, this new theory can explains such experimental observations, besides to assuming that membrane element relations near the pole, for the case of punch stretching are dependent of sheet metal properties as the process history and also suggests that the onset of local necking is controlled by shear. Thus, theoretical results obtained through this new approach are compared with experimental results available in the literature. It is demonstrated the effect of friction on a FLC curve for both regions, drawing and stretching. © 2010 American Institute of Physics.

Experimental and theoretical approach of nanocrystalline TiO2 with antifungal activity

Using a solvothermal method for this research we synthesized nanocrystalline titanium dioxide (nc-TiO2) anatase particles with a mean diameter of 5.4 nm and evaluated their potential antifungal effect against planktonic cells of Candida albicans without UV radiation. To complement experimental data, we analyzed structural and electronic properties of both the bulk and the (1 0 1) surface of anatase by first-principles calculations. Based on experimental and theoretical results, a reactive O2H- and OH- species formation mechanism was proposed to explain the key factor which facilitates the antifungal activity. © 2013 Published by Elsevier B.V.

Very Intense Distinct Blue and Red Photoluminescence Emission in MgTiO 3 Thin Films Prepared by the Polymeric Precursor Method: An Experimental and Theoretical Approach

MgTiO3 (MTO) thin films were prepared by the polymeric precursor method with posterior spin-coating deposition. The films were deposited on Pt(111)/Ti/SiO2/Si(100) substrates and heat treated at 350 °C for 2 h and then heat treated at 400, 450, 500, 550, 600, 650 and 700 °C for 2 h. The degree of structural order−disorder, optical properties, and morphology of the MTO thin films were investigated by X-ray diffraction (XRD), micro-Raman spectroscopy (MR), ultraviolet− visible (UV−vis) absorption spectroscopy, photoluminescence (PL) measurements, and field-emission gun scanning electron microscopy (FEG-SEM) to investigate the morphology. XRD revealed that an increase in the annealing temperature resulted in a structural organization of MTO thin films. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and disordered asymmetric models. The electronic properties were analyzed, and the relevance of the present theoretical and experimental results was discussed in the light of PL behavior. The presence of localized electronic levels and a charge gradient in the band gap due to a break in the symmetry are responsible for the PL in disordered MTO lattice.

Theoretical approaches to forensic entomology: II. Mathematical model of larval development

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

Theoretical approaches to forensic entomology: I. Mathematical model of postfeeding larval dispersal

An overall theoretical approach to model phenomena of interest for forensic entomology is advanced. Efforts are concentrated in identifying biological attributes at the individual, population and community of the arthropod fauna associated with decomposing human corpses and then incorporating these attributes into mathematical models. In particular in this paper a diffusion model of dispersal of post feeding larvae is described for blowflies, which are the most common insects associated with corpses.

HIGH STRENGTH CONCRETE: THE REINFORCED CONCRETE OF THE CENTURY 21(ST)

This work is about the 21st century reinforced concrete analysis under the point of view of its constituent materials. First of all it is described the theoretical approach of the bending elements calculated based on the Norms BAEL 91 standarts. After that, numerical load-displacement are presented from reinforced concrete beams and plates validated by experimental data. The numerical modellings has been carried on in the program CASTEM 2000. In this program a elastoplastic model of Drucker-Prager defines the rupture surface of the concrete in non associative plasticity. The crack is smeared on the Gauss points of the finite elements with formation criterion starting from the definition of the rupture surface in the branch traction-traction of the Rankine model. The reinforcements were modeled in a discrete approach with perfect bond. Finally, a comparative analysis is made between the numerical results and calculated criteria showing the future of high performance reinforced concrete in this beginning of 21st century.

Toward a hierarchical concept of plant stress

A number of attempts have been made to obtain a clear definition of biological stress. However, in spite of the efforts, some controversies on the concept of plant stress remain. The current versions are centered either on the cause (stress factor) or on the effect (stress response) of environmental stress. The objective of this study was to contribute to the definition of stress, using a hierarchical approach. Thus, we have performed an analysis of the most usual stress concepts and tested the relevance of considering different observation scales in a study on plant response to water deficit. Seedlings of Eucalyptus grandis were grown in vitro at water potentials ranging from -0.16 to -0.6 MPa, and evaluated according to growth and biochemical parameters. Data were analyzed through principal component analysis (PCA), which pointed to a hierarchical organization in plant responses to environmental disturbances. Growth parameters (height and dry weight) are more sensitive to water deficit than biochemical ones (sugars, proline, and protein), suggesting that higher hierarchical levels were more sensitive to environmental constraints than lower hierarchical ones. We suggest that before considering an environmental fluctuation as stressful, it is necessary to take into account different levels of plant response, and that the evaluation of the effects of environmental disturbances on an organism depends on the observation scale being used. Hence, a more appropriate stress concept should consider the hierarchical organization of the biological systems, not only for a more adequate theoretical approach, but also for the improvement of practical studies on plants under stress.

As abordagens teóricas e os formalismos para o tratamento computacional do significado lexical

No âmbito do Processamento Automático de Línguas Naturais (PLN), o desenvolvimento de recursos léxico-semânticos é premente. Ao conceber os sistemas de PLN como um exercício de engenharia da linguagem humana, acredita-se que o desenvolvimento de tais recursos pode ser beneficiado pelos modelos de representação do conhecimento, desenvolvidos pela Engenharia do Conhecimento. Esses modelos, em particular, fornecem simultaneamente o arcabouço teórico-metodológico e a metalinguagem formal para o tratamento computacional do significado das unidades lexicais. Neste artigo, após a apresentação da concepção linguístico-computacional de léxico, elucidam-se os principais paradigmas de representação do conhecimento, enfatizando a abordagem do significado e a metalinguagem formal vinculadas a cada um deles.

Análise qualitativa de dados de entrevista: uma proposta

A abordagem qualitativa em pesquisa nas áreas da Educação e Ciências Sociais tem representado um caminho alternativo à rigidez positivista. Entretanto, vem preocupando os pesquisadores brasileiros pela sua característica de não sistematização. Face a isso, o presente trabalho visa contribuir para uma discussão metodológica sobre análise qualitativa ao relatar um procedimento sequenciado, sistematizado e passível de ser aplicado a dados de entrevista semi-estruturada e livre, que compreende todos os passos, da construção do instrumento para coleta de dados à apreensão do significado das falas dos sujeitos, terminando numa redação precisa, dentro do enfoque teórico do pesquisador.

Mechanism of the Yb-Er energy transfer in fluorozirconate glass

The mechanism of the Yb(3+)-->Er(3+) energy transfer as a function of the donor and the acceptor concentration was investigated in Yb(3+)-Er(3+) codoped fluorozirconate glass. The luminescence decay curves were measured and analyzed by monitoring the Er(3+)((4)I(11/2)) fluorescence induced by the Yb(3+)((2)F(5/2)) excitation. The energy transfer microparameters were determined and used to estimate the Yb-Er transfer rate of an energy transfer process assisted by excitation migration among donors state (diffusion model). The experimental transfer rates were determined from the best fitting of the acceptor luminescence decay obtained using a theoretical approach analog to that one used in the Inokuti-Hirayama model for the donor luminescence decay. The obtained values of transfer parameter gamma [gamma(exp)] were always higher than that predicted by the Inokuti-Hirayama model. Also, the experimental transfer rate, gamma(2)(exp), was observed to be higher than the transfer rate predicted by the migration model. Assuming a random distribution among excited donors at the initial time (t=0) and that a fast excitation migration, which occurs in a very short time (t