Energy of bond defects in quantum spin chains obtained from local approximations and from exact diagonalization

We study the influence of ferromagnetic and antiferromagnetic bond defects on the ground-state energy of antiferromagnetic spin chains. In the absence of translational invariance, the energy spectrum of the full Hamiltonian is obtained numerically, by an iterative modi. cation of the power algorithm. In parallel, approximate analytical energies are obtained from a local-bond approximation, proposed here. This approximation results in significant improvement upon the mean-field approximation, at negligible extra computational effort. (C) 2008 Published by Elsevier B.V.

Nonhomogeneous subalgebras of Lie and special Jordan superalgebras

We consider polynomial identities satisfied by nonhomogeneous subalgebras of Lie and special Jordan superalgebras: we ignore the grading and regard the superalgebra as an ordinary algebra. The Lie case has been studied by Volichenko and Baranov: they found identities in degrees 3, 4 and 5 which imply all the identities in degrees <= 6. We simplify their identities in degree 5, and show that there are no new identities in degree 7. The Jordan case has not previously been studied: we find identities in degrees 3, 4, 5 and 6 which imply all the identities in degrees <= 6, and demonstrate the existence of further new identities in degree 7. our proofs depend on computer algebra: we use the representation theory of the symmetric group, the Hermite normal form of an integer matrix, the LLL algorithm for lattice basis reduction, and the Chinese remainder theorem. (C) 2009 Elsevier Inc. All rights reserved.

Electronic Structure of the Ground and Low-Lying Electronic States of MoB and MoB(+)

Multiconfigurational second-order perturbation theory (CASSCF//CASPT2) and quadruple-zeta ANO-RCC basis sets were employed to investigate the ground and low-lying electronic states of MoB and MoB(+). Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analyses, and ionization energies are given. The ground state of MoB is of X(6)Pi symmetry (R(e) = 1.968 angstrom, omega(e) = 664 cm(-1), and mu = 2.7 D), giving rise to a Omega = 7/2 ground state after including spin-orbit coupling. For MoB(+), the ground state is computed to be of X(7)Sigma(+) symmetry (R(e) = 2.224 angstrom, omega(e) = 141 cm(-1), and mu = 1.2 D), with an adiabatic ionization energy of 7.19 eV and a vertical one of 7.53 eV. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3362-3370, 2011

Efficient and low cost devices for solar energy conversion: Efficiency and stability of some natural-dye-sensitized solar cells

Dye-sensitized solar cells, named by us Dye-Cells, are one of the most promising devices for solar energy conversion due to their reduced production cost and low environmental impact, especially those sensitized by natural dyes. The efficiency and stability of devices based on natural sensitizers such as mulberry (Morus alba Lam), blueberry (Vaccinium myrtillus Lam), and jaboticaba`s skin (Mirtus cauliflora Mart) were investigated. Dye-Cells prepared with aqueous mulberry extract presented the highest P(max) value (1.6 mW cm(-2)) with J(sc) = 6.14 mA cm(-2) and V(oc) = 0.49 V, Photoelectrochemical parameters of 16 cm(2) active area devices sensitized by mulberry dye were constant for 14 weeks of continuous evaluation. Moreover, the cell remained stable even after 36 weeks with a fairly good efficiency. Therefore, mulberry dye opens up a perspective of commercial feasibility for inexpensive and environmentally friendly Dye-Cells. (C) 2009 Elsevier B.V. All rights reserved.

Endogenous wage compression and aggregation boundaries in a model of hierarchical human capital

en_US

Digestibility and metabolizable energy of some carbohydrate sources for dogs

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

Digestibility and metabolizable energy of maize gluten feed for dogs as measured by two different techniques

Maize gluten feed (MGF) is a co-product of wet milling of maize, and is composed of structures that remain after most starch, gluten and germ has been extracted from the grain. Although currently used in dog foods, its digestibility and energy values have not been documented. Two techniques were used to determine nutrient digestibility of MGF for dog foods. Both techniques used extruded diets fed to Beagle dogs, with six replicates per diet. The first study used a difference method in which 300 g/kg of a reference diet was replaced by MGF. Based on the difference method, the coefficient of total tract apparent digestibility (CTTAD) of MGF was 0.53 for dry matter (DM), 0.69 for crude protein (CP), 0.74 for fat, 0.99 for starch, and 0.55 for gross energy (GE). The calculated metabolizable energy (ME) of MGF was 7.99 MJ/kg (as-fed). The second study used a regression method and included a basal diet and a basal diet with 70, 140 and 210 g MGF/kg of diet (as a substitute for maize starch). Maize gluten feed inclusion resulted in a linear reduction of CTTAD of DM (R(2)=0.99; P<0.001), CP (R(2)=0.95; P=0.002), fat (R(2)=0.87; P=0.009). starch (R(2)=0.81; P<0.001), and GE (R(2)=0.99; P<0.001). Faecal production increased linearly from 56 g to 107 g/dog/d (R(2)=0.99; P<0.001), with a linear reduction of faecal DM (R(2)=0.99: P<0.001) and a linear increase in faecal lactic acid concentration (P<0.02). Both urine (R(2)=0.77; P=0.029) and faeces (R(2)=0.92: P=0.019) showed a linear reduction in pH. Results of ingredient MAD obtained by the regression and difference methods were close (6% or less of variation) for CP, fat, and starch, and also for ME content (1.4% higher for the difference method), but the two methods disagreed on calculated CTTAD of DM and organic matter. The high dietary fiber content of MGF (382 g/kg) may explain the low digestibility of this ingredient. Maize gluten feed could be a useful ingredient for formulations designed to have low energy or reduce the urine pH of dogs. (C) 2011 Elsevier B.V. All rights reserved.

An Anisotropic Model of Damage and Unilateral Effect for Brittle Materials

This work deals with the initial applications and formulation of an aniscitropic plastic-damage constitutive model proposed for non-linear analysis of reinforced concrete structures submitted to a loading with change of the sign. The original constitutive model is based on the fundamental hypothesis of energy equivalence between real and continuous medium following the concepts of the Continuum Damage Mechanics. The concrete is assumed as an initial elastic isotropic medium presenting anisotropy, permanent strains and bimodularity (distinct elastic responses whether traction or compression stress states prevail) induced by damage evolution. In order to take into account the bimodularity, two damage tensors governing the rigidity in tension or compression regimes are introduced. Then, some conditions are introduced in the original version of the model in order to simulate the damage unilateral effect. The three-dimensional version of the proposed model is analyzed in order to validate its formulation when compared to micromechanical theory. The one-dimensional version of the model is applied in the analyses of a reinforced concrete beam submitted to a loading with change of the sign. Despite the parametric identification problems, the initial applications show the good performance of the model.

Effect of pH of colloidal suspension on crystallization and activation energy of deep levels in SnO2 thin films obtained via sol-gel

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Evaluation of Bulk and Surfaces Absorption Edge Energy of Sol-Gel-Dip-Coating SnO2 Thin Films

The absorption edge and the bandgap transition of sol-gel-dip-coating SnO2 thin films, deposited on quartz substrates, are evaluated from optical absorption data and temperature dependent photoconductivity spectra. Structural properties of these films help the interpretation of bandgap transition nature, since the obtained nanosized dimensions of crystallites are determinant on dominant growth direction and, thus, absorption energy. Electronic properties of the bulk and (110) and (101) surfaces are also presented, calculated by means of density functional theory applied to periodic calculations at B3LYP hybrid functional level. Experimentally obtained absorption edge is compared to the calculated energy band diagrams of bulk and (110) and (101) surfaces. The overall calculated electronic properties in conjunction with structural and electro-optical experimental data suggest that the nature of the bandgap transition is related to a combined effect of bulk and (101) surface, which presents direct bandgap transition.

Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models

Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected to simulate the oxidized (Sn15O30), half-reduced (Sn15O29) and the reduced (Sn15O28) surfaces. The doping process was considered on the reduced surfaces: Sn13Co2O28, Sn13Cu2O28 and Sn13Zn2O28. The results are analyzed and discussed based on a calculation of the energy levels along the bulk band gap region, determined by a projection of the monoelectron level structure on to the atomic basis set and by the density of states. This procedure enables one to distinguish the states coming from the bulk, the oxygen vacancies and the doping process, on passing from an oxidized to a reduced surface, missing bridge oxygen atoms generate electronic levels along the band gap region, associated with 5s/5p of four-/five-fold Sn and 2p of in-plane O centers located on the exposed surface, which is in agreement with previous theoretical and experimental investigations. The formation energy of one and two oxygen vacancies is 3.0 and 3.9 eV, respectively. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO

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

Preparation of Ni-Ti-Mo and Ni-Ti-Mo-Zr Alloys by High-Energy Ball Milling and Subsequent Hot Pressing

This work discusses on the preparation of Ni-45Ti-5Mo, Ni-40Ti-10Mo and Ni-46Ti-2Mo-2Zr (at-%) alloys by high-energy ball milling and hot pressing, which are potentially attractive for dental and medical applications. The milling process was performed in stainless steel balls (19mm diameter) and vials (225 mL) using a rotary speed of 300rpm and a ball-to-powder weight ratio of 10:1. Hot pressing under vacuum was performed in a BN-coated graphite crucible at 900 degrees C for 1 h using a load of 20 MPa. The milled and hot-pressed materials were characterized by X-ray diffraction, electron scanning microscopy, and electron dispersive spectrometry. Peaks of B2-NiTi and Ni4Ti3 were identified in XRD patterns of Ni-45Ti-5Mo, Ni-40Ti-10Mo and Ni-46Ti-2Mo-2Zr powders milled for 1h. The NiTi compound dissolved small Mo amounts lower than 4 at%, which were measured by EDS analysis. Moreover, it was identified the existence of an unknown Mo-rich phase in microstructures of the hot-pressed Ni-Ti-Mo alloys.

Preparation of Al2TiO5-Al2O3 and Al2TiO5-Al2O3-TiO2 Ceramics by High-Energy Ball Milling and Sintering

The present work reports on the preparation of Al2O3-TiO2 ceramics by high-energy ball milling and sintering, varying the molar fraction in 1:1 and 3:1. The powder mixtures were processed in a planetary Fritsch P-5 ball mill using silicon nitride balls (10 mm diameter) and vials (225 mL), rotary speed of 250 rpm and a ball-to-powder weight ratio of 5:1. Samples were collected into the vial after different milling times. The milled powders were uniaxially compacted and sintered at 1300 and 1500 degrees C for 4h. The milled and sintered materials were characterized by X-ray diffraction and electron scanning microscopy (SEM). Results indicated that the intensity of Al2O3 and TiO2 peaks were reduced for longer milling times, suggesting that nanosized particles can be achieved. The densification of Al2O3-TiO2 ceramics was higher than 98% over the relative density in samples sintered at 1500 degrees C for 4h, which presented the formation of Al2TiO5.