Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations

The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). The role of dispersion in distorted unit cells was evaluated in terms of lattice parameters, elastic constants, equation of state, vibrational properties, and electronic properties (band structure and density of states). A more reliable description at high pressures was achieved because the B3LYP-D* presented an improvement in all properties for undistorted bulk over conventional B3LYP and B3LYP-D. From density of states analysis, we observed that the contribution of crystalline orbitals to the edge of valence and conduction bands changed within applied pressure. The studied distortions can give some insight into behavior of electronic and structural properties due to local stress in anatase bulk from doping, defects, and physical tensions in nanometric forms. © 2013 American Chemical Society.

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.

Nutrient accumulation in 'Fantasy' net melon cultivated on substrate

Knowledge of the most essential nutrients for plant growth facilitates the efficient handling of its nutrition, especially when they are grown on a substrate supported by fertigation. The objective of this study was to determine the accumulation of nutrients in net melon grown on a substrate and understand the relationship between mineral nutrition and plant growth. The Fantasy hybrid was cultivated in pots containing a substrate consisting of a mixture of sand and peanut shells (ratio, 1:1). Determination of nutrient accumulation was performed in 6 seasons. The substrate was chemically characterized before and after cultivation. Harvesting occurred 78 days after transplantation, resulting in an average yield of 70,120 kg·ha-1. Substrate analysis showed a small increase in nutrient levels by the end of cultivation. The order of nutrient accumulation was as follows: N>Ca>K>P>Mg>S>B> Fe>Mn>Zn>Cu.

Rastreabilidade de camarão amazônico proveniente de cultivo e ambiente natural utilizando a técnica de isótopos estáveis

Pós-graduação em Aquicultura - FCAV

Fases magnéticas em compostos Er'Co IND. x''Mn IND. 1-x''O IND> 3+ou - δ'

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Desempenho agronômico de cultivares de soja (Glycine max (L.) Merril) em sistemas de preparo do solo

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Estudo de N-metilformamida em meio não aquoso. O caso NMF-acetona

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Um estudo da dependência do índice de refração linear com a composição dos vidros teluretos dos sistemas TeO2-Li2O-TiO2 e TeO2-Li2O-WO3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Tafonomia das rochas carbonáticas conchíferas das formações Teresina e Rio do Rasto (Permiano, Bacia do Paraná)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Bivalves permianos da fase de continentalização das bacias do Gondwana Ocidental: sistemática, paleogeografia e bioestratigrafia

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Dimensionamento e análise numérica de cascas de concreto armado para aplicações em plataformas offshore

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Biodiversidade de caranguejos Braquiúros (Cristacea: Decapoda) associada ao cultivo comercial de mexilhão Pena perna (Linnaeus, 1758) (molusca: Bivalvia) no litoral norte do estado de São Paulo

Pós-graduação em Ciências Biológicas (Zoologia) - IBB

Fases nanoscópicas de manganitas magnéticas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Desenvolvimento e qualidade de mudas clonais de Eucalyptus grandis x Eucalyptus urophylla em função da adubação fosfatada em substratos

Pós-graduação em Ciência Florestal - FCA

Propriedades estruturais, ópticas e magnéticas de filmes de GaMnN

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