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

Ba(Zr_0.75Ti_0.25)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.     

Visible PL Phenomenon at Room Temperature in Disordered Structure of SrWO4 Powder

The SrWO₄ (SWO) powders were synthesized by the polymeric precursor method and annealed at different temperatures. The SWO structure was obtained by X-ray diffraction and the corresponding photoluminescence (PL) spectra was measured. The PL results reveal that the structural order–disorder degree in the SWO lattice influences in the PL emission intensity. Only the structurally order–disordered samples present broad and intense PL band in the visible range. To understand the origin of this phenomenon, we performed quantum-mechanical calculations with crystalline and order–disordered SWO periodic models. Their electronic structures were analyzed in terms of band structure. The appearance of localized levels in the band gap of the order–disordered structure was evidenced and is a favorable condition for the intense PL to occur.     

Promotion of CO2 mass transfer in carbonate solutions

A general, physico-chemical analysis of mass transfer rate promotion in the system CO₂-potassium carbonate-water-promoter is presented. Different possible mechanisms of promoter action including homogeneous catalysis, “shuttle” mechanism and surface reactions are discussed and classified. A unified picture of promoter chemistry is presented, showing that differences between inorganic and organic promoters are predominently quantitative, not qualitative.The “shuttle” mechanism is analyzed for absorption. The analysis leads to the prediction that the CO₂ mass transfer rate may be influenced by the liquid hold up. This is related to the fact that, although the reaction in the interface region may be fast enough to enhance the mass transfer rate, the different reaction in the bulk may not be fast enough to maintain chemical equlibrium. This complex type of chemical absorption process has not been considered previously in the literature.     

An Improved ADC-Error-Correction Scheme Based on a Bayesian Approach

The paper presents an improved method for analog-to-digital-converter (ADC) nonlinearity correction based on a Bayesian-filtering approach. In particular, the dependence of a previous method version on the statistical characterization of the input signal has been removed. Now, the method can work on whatever stimulus signal is used without a priori knowledge about it. The proposed improvement has been validated by a numerical simulation using behavioral models provided by an ADC manufacturer and by an experiment in real ADCs.     

CuTa2O6 - crystal growth and characterization

The compound CuTa₂O₆ has been prepared as crystals from a Cu/O melt and found to be tetragonal ($\text{a}\text{= 7.510}\text{A}\text{?}$, $\text{c}\text{= 7.526}\text{A}\text{?}$) rather than cubic as reported in the literature. The coefficient of thermal expansion between room temperature and 1000°C was found to be 8.0 × 10^?6°C^?1. Electrical resistivity measurements on a crystal showed semiconductor behavior between room temperature ($\text{? = 2 × 10}{}^3\text{Ω}\text{cm}$) and 140°K ($\text{? = 7 × 10}{}^6\text{Ω}\text{cm}$) with an activation energy of E_A = 0.2 eV. Magnetic measurements between 4.2°K and room temperature showed Curie-Weiss behavior with a change in μeff at 120°K. For T>120°K, μeff = 1.76μ_B and θ_p = 0°K while for T<120°K μeff = 1.91 μB and θ_p = ?15°K.     

Effect of La2O3 doping on the microstructure and electrical properties of a SnO2-based varistor

The effect of La₂O₃ addition on the densification and electrical properties of the (0.9895-xSnO₂+0.01CoO+0.0005Nb₂O₅+x La₂O₅ system, where x=0.0005 or 0.00075, was considered in this study. The samples were sintered at 1300 °C for 2 and 4 h and a single SnO₂ phase was identified by X-ray diffraction. Microstructure analysis by scanning electron microscopy showed that the affect of La₂O₃ addition is to decrease the SnO₂ grain size. J versus E curves indicated that the system exhibits a varistor behavior and the effect of La₂O₃ is to increase both the non-linear coefficient () and the breakdown voltage (E₂). Considering the Schottky thermionic emission model the potential height and the width were estimated. The addition of small amounts of La₂O₃ to the basic system increases the potential barrier height and decreases both grain size and potential barrier width. © 2001 Kluwer Academic Publishers