On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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)

Er3+ as marker for order-disorder determination in the PbTiO3 system

Er3+ ions were added to the PbTiO3 network using the polymeric precursor method to characterize the order-disorder transformation found in this material by means of experimental and theoretical approach. The disordered and ordered material structures were studied by photoluminescence measurements, X-ray diffraction (XRD) and U-V-visible spectroscopy. The Er3+ ions served as a marker to identify the structural short-range order beginning in the PbTiO3 matrix. From photoluminescence results it was concluded that disordered PbTiO3 powders have a certain short range order in the network that are undetected by XRD measurements. The electronic structures were calculated by the ab initio periodic method in DFT level with the non-local B3LYP hybrid approximation for the Ti atom site interpretation using density of states (DOS) results. This analysis enabled understanding that Ti atom sphere coordination can create possible states for radioactive return and trap of electron-holes pair. (c) 2007 Elsevier B.V. All rights reserved.

Correlation among order-disorder, electronic levels, and photoluminescence in amorphous CT : Sm

Ca0.95Sm0.05TiO3 (CT:Sm) powder was prepared by the polymeric precursor method (PPM). Order-disorder at short and long range has been investigated by means of Raman spectroscopy, X-ray diffraction (XRD), and photoluminescence emission (PL) experimental techniques. The broad PL band and the Sm emission spectrum measured at room temperature indicate the increase of structural order with annealing temperature. The measured PL emission reveals that the PL intensity changes with the degree of disorder in the CT: Sm. The electronic structures were performed by the ab initio periodic method in the DFT level with the hybrid nonlocal B3LYP approximation. Theoretical results are analyzed in terms of DOS, charge densities, and Mulliken charges. Localized levels into the band gap of the CT: Sm material favor the creation of the electron-hole pair, supporting the observed room-temperature PL phenomenon.

Preparation of TiO2/SnO2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations

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

PERIODIC PERTURBATION of QUADRATIC SYSTEMS WITH TWO INFINITE HETEROCLINIC CYCLES

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Time-periodic perturbation of a Lienard equation with an unbounded homoclinic loop

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Incommensurate spin-density-wave and metal-insulator transition in the one-dimensional periodic Anderson model

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

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.

Whitham method for the Benjamin-Ono-Burgers equation and dispersive shocks

The Whitham modulation equations for the parameters of a periodic solution are derived using the generalized Lagrangian approach for the case of the damped Benjamin-Ono equation. The structure of the dispersive shock is considered in this method.

Periodic waves and solitons in a nonlinear fibre with resonant impurities

We shall consider a coupled nonlinear Schrodinger equation- Bloch system of equations describing the propagation of a single pulse through a nonlinear dispersive waveguide in the presence of resonances; this could be, for example, a doped optical fibre. By making use of the integrability of the dynamic equations, we shall apply the finite-gap integration method to obtain periodic solutions for this system. Next, we consider the problem of the formation of solitons at a sharp front pulse and, by means of the Whitham modulational theory, we derive the amplitude and velocity of the largest soliton.

Nonlinear Dynamics and Control of an Ideal/Nonideal Load Transportation System With Periodic Coefficients

In this paper, a loads transportation system in platforms or suspended by cables is considered. It is a monorail device and is modeled as an inverted pendulum built on a car driven by a dc motor the governing equations of motion were derived via Lagrange's equations. In the mathematical model we consider the interaction between the dc motor and the dynamical system, that is, we have a so called nonideal periodic problem. The problem is analyzed, qualitatively, through the comparison of the stability diagrams, numerically obtained, for several motor torque constants. Furthermore, we also analyze the problem quantitatively using the Floquet multipliers technique. Finally, we devise a control for the studied nonideal problem. The method that was used for analysis and control of this nonideal periodic system is based on the Chebyshev polynomial exponsion, the Picard iterative method, and the Lyapunov-Floquet transformation (L-F transformation). We call it Sinha's theory.

On non-linear dynamics and a periodic control design applied to the potential of membrane action

The Fitzhugh-Nagumo (fn) mathematical model characterizes the action potential of the membrane. The dynamics of the Fitzhugh-Nagumo model have been extensively studied both with a view to their biological implications and as a test bed for numerical methods, which can be applied to more complex models. This paper deals with the dynamics in the (FH) model. Here, the dynamics are analyzed, qualitatively, through the stability diagrams to the action potential of the membrane. Furthermore, we also analyze quantitatively the problem through the evaluation of Floquet multipliers. Finally, the nonlinear periodic problem is controlled, based on the Chebyshev polynomial expansion, the Picard iterative method and on Lyapunov-Floquet transformation (L-F transformation).

Periodic waves and solitons of two-photon propagation

We study the two-photon propagation (TPP) modelling equations. The one-phase periodic solutions are obtained in an effective form. Their modulation is investigated by means of the Whitham method. The theory developed is applied to the problem of creation of TPP solitons on the sharp front of a long pulse.

Chawla-Numerov method revisited

The well-known two-step fourth-order Numerov method was shown to have better interval of periodicity when made explicit, see Chawla (1984). It is readily verifiable that the improved method still has phase-lag of order 4. We suggest a slight modification from which linear problems could benefit. Phase-lag of any order can be achieved, but only order 6 is derived. © 1991.