Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

A BEM formulation based on Reissner's theory to perform simple bending analysis of plates reinforced by rectangular beams

In this work, the plate bending formulation of the boundary element method (BEM), based on the Reissner's hypothesis, is extended to the analysis of plates reinforced by rectangular beams. This composed structure is modelled by a zoned plate, being the beams represented by narrow sub-regions with larger thickness. The integral equations are derived by applying the weighted residual method to each sub-region, and summing them to get the equation for the whole plate. Equilibrium and compatibility conditions are automatically imposed by the integral equations, which treat this composed structure as a single body. In order to decrease the number of degrees of freedom, some approximations are considered for both displacements and tractions along the beam width. The accuracy of the proposed model is illustrated by simple examples whose exact solution are known as well as by more complex examples whose numerical results are compared with a well-known finite element code.

Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li(1+x)Ti(2)O(4): Density functional theory study

Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li(1+x)Ti(2)O(4) (0 <= x <= 0.375) are systematically studied by means of periodic density functional theory calculations for different compositions and arrangements. An analysis of the site preference for intercalation processes is carried out, while energy barriers for the diffusion paths have been computed in detail. Our results indicate that the Li insertion is thermodynamically favorable at octahedral sites 16c in the studied composition range, and Li migration from tetrahedral sites 8a to octahedral sites 16c stabilizes the structure and becomes favorable for compositions x >= 0.25. Diffusion paths from less stable arrangements involving Li migrations between tetrahedral and octahedral sites exhibit the lowest energy barrier since the corresponding trajectories and energy profiles take place across a triangle made by three neighboring oxygen anions without structural modification. Theoretical and experimental diffusion coefficients are in reasonable agreement.

Extra dimensions in superstring theory

It was earlier shown that an SO(9,1) θα spinor variable can be constructed from RNS matter and ghost fields. θα has a bosonic world-sheet super-partner λα which plays the role of a twistor variable, satisfying λΓμ λ = ∂xμ + iθΓμ ∂θ. For Type IIA superstrings, the left-moving [θL α, λL α] and right-moving [θRα, λRα] can be combined into 32-component SO(10,1) spinors [θA, λA]. This suggests that λAΓAB 11 λB = 2λL αλRα can be interpreted as momentum in the eleventh direction. Evidence for this interpretation comes from the zero-momentum vertex operators of the Type IIA superstring and from consideration of DD-branes. As in the work of Bars, one finds an SO(10,2) structure for the Type IIA superstring and an SO(9, 1) × SO(2, 1) structure for the Type IIB superstring. © 1997 Elsevier Science B.V.

An efficient modal control strategy for the active vibration control of a truss structure

In this paper an efficient modal control strategy is described for the active vibration control of a truss structure. In this approach, a feedback force is applied to each mode to be controlled according to a weighting factor that is determined by assessing how much each mode is excited by the primary source. The strategy is effective provided that the primary source is at a fixed position on the structure, and that the source is stationary in the statistical sense. To test the effectiveness of the control strategy it is compared with an alternative, established approach namely, Independent Modal Space Control (IMSC). Numerical simulations show that with the new strategy it is possible to significantly reduce the control effort required, with a minimal reduction in control performance. © 2007 - IOS Press and the authors. All rights reserved.

Variable structure control of switched systems based on Lyapunov-Metzler-SPR systems

This paper presents two Variable Structure Controllers (VSC) for continuous-time switched plants. It is assumed that the state vector is available for feedback. The proposed control system provides a switching rule and also the variable structure control input. The design is based on Lyapunov-Metzler (LM) inequalities and also on Strictly Positive Real (SPR) systems stability results. The definition of Lyapunov-Metzler-SPR (LMS) systems and its direct application in the design of VSC for switched systems are introduced in this paper. Two examples illustrate the design of the proposed VSC, considering a plant given by a switched system with a switched-state control law and two linear time-invariant systems, that are not controllable and also can not be stabilized with state feedback. ©2008 IEEE.

Podolsky's electromagnetic theory on the null-plane

We have analyzed the null-plane canonical structure of Podolsky's electromagnetic theory. As a theory that contains higher order derivatives in the Lagrangian function, it was necessary to redefine the canonical momenta related to the field variables. We were able to find a set of first and second-class constraints, and also to derive the field equations of the system. Copyright © owned by the author(s) under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike Licence.

Podolsky's electromagnetic theory on the null-plane gauge

Following the Dirac's technique for constrained systems we performed a detailed analysis of the constraint structure of Podolsky's electromagnetic theory on the null-plane coordinates. The null plane gauge condition was extended to second order theories and appropriate boundary conditions were imposed to guarantee the uniqueness of the inverse of the constraints matrix of the system. Finally, we determined the generalized Dirac brackets of the independent dynamical variables. © 2010 American Institute of Physics.

Towards a theory of the small firm: theoretical aspects and some policy implications

Includes bibliography

Latin American structuralism and economic theory

Includes bibliography

Towards a theory of change

Includes bibliography

Structure control of poly(p-phenylene vinylene) in layer-by-layer films by deposition on a charged poly(o-methoxyaniline) cushion

In this paper, we demonstrate that the intrinsic electric field created by a poly(o-methoxyaniline) (POMA) cushion layer hinders the changes in molecular conformation of poly(p-phenylenevinylene) (PPV) in layer-by-layer with dodecylbenzene sulfonic acid (DBS). This was modeled with density functional theory (DFT) calculations where an energy barrier hampered molecular movements of PPV segments when they were subjected to an electric field comparable to that caused by a charged POMA layer. With restricted changes in molecular conformation, the PPV film exhibited Franck-Condon transitions and the photoexcitation spectra resembled the absorption spectra, in contrast to PPV/DBS films deposited directly on glass, with no POMA cushion. Other effects from the POMA cushion were the reduced number of structural defects, confirmed with Raman spectroscopy, and an enhanced PPV emission at high temperatures (300 K) in comparison with the films on bare glass. The positive effects from the POMA cushion may be exploited for enhanced opto-electronic devices, especially as the intrinsic electric field may assist in separating photoexcited electron-hole pairs in photovoltaic devices. © 2013 American Institute of Physics.

A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate (β-ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectroscopies. Their optical properties were investigated by ultraviolet-visible (UV-Vis) absorption spectroscopy and PL measurements. First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level have been carried out. XRD patterns, Rietveld refinement, FT-Raman and FT-IR spectra showed that these crystals have a wolframite-type monoclinic structure. The Raman and IR frequencies experimental results are in reasonable agreement with theoretically calculated results. UV-Vis absorption measurements shows an optical band gap value of 3.17 eV, while the calculated band structure has a value of 3.22 eV. The density of states indicate that the main orbitals involved in the electronic structure of β-ZnMoO4 crystals are (O 2p-valence band and Mo 4d-conduction band). Finally, PL properties of β-ZnMoO4 crystals are explained by means of distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map. © 2013 Elsevier Ltd. All rights reserved.

Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)

The widespread use of poly(3-hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable to have a material that can maintain these properties but with a smaller bandgap, which would lead to more efficient energy harvesting of the solar spectrum. Fifteen P3HT derivatives were studied using the Density Functional Theory. The conclusion is that it is possible to obtain compounds with significantly smaller bandgaps and with solubility and stability similar to that of P3HT, mostly through the binding of oxygen atoms or conjugated organic groups to the thiophenic ring. © 2013 Wiley Periodicals, Inc.

Local electronic structure, optical bandgap and photoluminescence (PL) properties of Ba(Zr0.75Ti0.25)O3 powders

Ba(Zr0.75Ti0.25)O3 (BZT-75/25) powders were synthesized by the polymeric precursor method. Samples were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) techniques. Their electronic structures were evaluated by first-principle quantum mechanical calculations based on density functional theory at the B3LYP level. Their optical properties were investigated by ultraviolet-visible (UV-Vis) spectroscopy and photoluminescence (PL) measurements at room temperature. XRD patterns and Rietveld refinement data indicate that the samples have a cubic structure. XANES spectra confirm the presence of pyramidal [TiO5] clusters and octahedral [TiO6] clusters in the disordered BZT-75/25 powders. EXAFS spectra indicate distortion of Ti-O and Ti-O-Ti bonds the first and second coordination shells, respectively. UV-Vis absorption spectra confirm the presence of different optical bandgap values and the band structure indicates an indirect bandgap for this material. The density of states demonstrates that intermediate energy levels occur between the valence band (VB) and the conduction band (CB). These electronic levels are due to the predominance of 4d orbitals of Zr atoms in relation to 3d orbitals of Ti atoms in the CB, while the VB is dominated by 2p orbitals related to O atoms. There was good correlation between the experimental and theoretical optical bandgap values. When excited at 482 nm at room temperature, BZT-75/25 powder treated at 500 C for 2 h exhibited broad and intense PL emission with a maximum at 578 nm in the yellow region. © 2013 Elsevier Ltd. All rights reserved.