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.

A new method for generation of quasi-periodic structures withn fold axes: Application to five and seven folds

A new geometrical method for generating aperiodic lattices forn-fold non-crystallographic axes is described. The method is based on the self-similarity principle. It makes use of the principles of gnomons to divide the basic triangle of a regular polygon of 2n sides to appropriate isosceles triangles and to generate a minimum set of rhombi required to fill that polygon. The method is applicable to anyn-fold noncrystallographic axis. It is first shown how these regular polygons can be obtained and how these can be used to generate aperiodic structures. In particular, the application of this method to the cases of five-fold and seven-fold axes is discussed. The present method indicates that the recursion rule used by others earlier is a restricted one and that several aperiodic lattices with five fold symmetry could be generated. It is also shown how a limited array of approximately square cells with large dimensions could be detected in a quasi lattice and these are compared with the unit cell dimensions of MnAl6 suggested by Pauling. In addition, the recursion rule for sub-dividing the three basic rhombi of seven-fold structure was obtained and the aperiodic lattice thus generated is also shown.

Detection of a periodic structure hidden in random background: the role of signal amplitude in the matched filter detection method

The matched filter method for detecting a periodic structure on a surface hidden behind randomness is known to detect up to (r(0)/Lambda) gt;= 0.11, where r(0) is the coherence length of light on scattering from the rough part and 3 is the wavelength of the periodic part of the surface-the above limit being much lower than what is allowed by conventional detection methods. The primary goal of this technique is the detection and characterization of the periodic structure hidden behind randomness without the use of any complicated experimental or computational procedures. This paper examines this detection procedure for various values of the amplitude a of the periodic part beginning from a = 0 to small finite values of a. We thus address the importance of the following quantities: `(a)lambda) `, which scales the amplitude of the periodic part with the wavelength of light, and (r(0))Lambda),in determining the detectability of the intensity peaks.

A method to find unstable periodic orbits for the diamagnetic Kepler problem

A method to determine the admissibility of symbolic sequences and to find the unstable periodic orbits corresponding to allowed symbolic sequences for the diamagnetic Kepler problem is proposed by using the ordering of stable and unstable manifolds. By investigating the unstable periodic orbits up to length 6, a one to one correspondence between the unstable periodic orbits and their corresponding symbolic sequences is shown under the system symmetry decomposition.

A rigorous analytical method for doubly periodic cylindrical inclusions under longitudinal shear and its application

An infinite elastic solid containing a doubly periodic parallelogrammic array of cylindrical inclusions under longitudinal shear is studied. A rigorous and effective analytical method for exact solution is developed by using Eshelby's equivalent inclusion concept integrated with the new results from the doubly quasi-periodic Riemann boundary value problems. Numerical results show the dependence of the stress concentrations in such heterogeneous materials on the periodic microstructure parameters. The overall longitudinal shear modulus of composites with periodic distributed fibers is also studied. Several problems of practical importance, such as those of doubly periodic holes or rigid inclusions, singly periodic inclusions and single inclusion, are solved or resolved as special cases. The present method can provide benchmark results for other numerical and approximate methods. (C) 2003 Elsevier Ltd. All rights reserved.

Fast and accurate SCFT calculations for periodic block-copolymer morphologies using the spectral method with Anderson mixing

We study the numerical efficiency of solving the self-consistent field theory (SCFT) for periodic block-copolymer morphologies by combining the spectral method with Anderson mixing. Using AB diblock-copolymer melts as an example, we demonstrate that this approach can be orders of magnitude faster than competing methods, permitting precise calculations with relatively little computational cost. Moreover, our results raise significant doubts that the gyroid (G) phase extends to infinite $\chi N$. With the increased precision, we are also able to resolve subtle free-energy differences, allowing us to investigate the layer stacking in the perforated-lamellar (PL) phase and the lattice arrangement of the close-packed spherical (S$_{cp}$) phase. Furthermore, our study sheds light on the existence of the newly discovered Fddd (O$^{70}$) morphology, showing that conformational asymmetry has a significant effect on its stability.

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)

Some Computational Aspects of the Consistent Mass Finite Element Method for a (semi-)periodic Eigenvalue Problem

We consider a model eigenvalue problem (EVP) in 1D, with periodic or semi–periodic boundary conditions (BCs). The discretization of this type of EVP by consistent mass finite element methods (FEMs) leads to the generalized matrix EVP Kc = λ M c, where K and M are real, symmetric matrices, with a certain (skew–)circulant structure. In this paper we fix our attention to the use of a quadratic FE–mesh. Explicit expressions for the eigenvalues of the resulting algebraic EVP are established. This leads to an explicit form for the approximation error in terms of the mesh parameter, which confirms the theoretical error estimates, obtained in [2].

A new method to calculate the periodic steady state of sequencing batch reactors for biological wastewater treatment : model development and applications

Peer reviewed

Unfolding Operator Method for Thin Domains with a Locally Periodic Highly Oscillatory Boundary

We analyze the behavior of solutions of the Poisson equation with homogeneous Neumann boundary conditions in a two-dimensional thin domain which presents locally periodic oscillations at the boundary. The oscillations are such that both the amplitude and period of the oscillations may vary in space. We obtain the homogenized limit problem and a corrector result by extending the unfolding operator method to the case of locally periodic media.