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.

Electrochromic Switching Mechanism of Iron Hexacyanoferrates Molecular Compounds: The Role of Fe2+(CN)(6) Vacancies

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

Solving the conundrum of Job: a probable biblical description of chronic renal failure with neurological symptoms

A doença descrita no livro bíblico de Jó é controversa, e tem interessado a teólogos, psiquiatras e dermatologistas, há tempos. Neste trabalho os autores apontam para evidências do diagnóstico de insuficiência renal crônica com alterações neurológicas.

An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models

We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using a contracted basis set, developed by Huzinaga et al.. to represent the atomic centers on the (110) surface for the large (TiO2)(15) cluster model. The change of the values for the net atomic charges and band gap after oxygen vacancy formation and the presence of dopants in the lattice are analyzed and discussed. It is shown that the formation of oxygen vacancies decreases the band gap while an opposite effect is found when dopants are located in the reduced surface. The theoretical results are compared with available experimental data. A plausible explanation of the varistor behavior of this system is proposed. (C) 1997 John Wiley & Sons, Inc.

The role of oxygen vacancies on the microstructure development and on the electrical properties of SnO2-based varistors

Variations on the microstructure development and on the electrical properties of SnO2-based varistors are discussed on the basis of the oxygen vacancies created or annihilated by the presence of different additives. Electron paramagnetic resonance (EPR) analysis of sintered samples evidenced a substantial increase in the paramagnetic oxygen vacancies concentration when Nb2O5 is added to the SnO2 center dot Co3O4 system. on the other hand, the observed diminution in the concentration of such species after the addition of Fe2O3 indicates solid solution formation. The quantification of paramagnetic oxygen vacancies allowed to confirm the proposed substitutions taking place in the lattice during sintering. These findings are supported by scanning electron microscopy, by density measurements and by current density versus electric field curves. The characterization of secondary phases through EDS assisted SEM and TEM is also reported in this work.

Role of oxygen vacancies in the magnetic and dielectric properties of the high-dielectric-constant system CaCu3Ti4O12: An electron-spin resonance study

We report experiments of electron spin resonance (ESR) of Cu2+ in polycrystalline samples of CaCu3Ti4O12 post-annealed in different atmospheres. After being synthesized by solid state reaction, pellets of CaCu3Ti4O12 were annealed for 24 h at 1000 degrees C under air, Ar or O-2. Our temperature dependent ESR data revealed for all samples nearly temperature independent g value (2.15(1)) and linewidth for T > T-N approximate to 25 K. However, the values of ESR linewidth are strongly affected by the oxygen content in the sample. For instance, argon post-annealed samples show a much larger linewidth than the O-2 or air post-annealed samples. We attribute this broadening to an increase of the dipolar homogeneous broadening of the Cu2+ ESR lines due to the presence of oxygen vacancies which induce an S=1/2 spin inside the TiO6 octahedra. Correlation between a systematic dependence of the ESR linewidth on the oxygen content and the high dielectric constant of these materials is addressed. Also, ESR, magnetic susceptibility, and specific heat data for a single crystal of CaCu3Ti4O12 and for polycrystals of CdCu3Ti4O12 are reported.

O ensino técnico como alternativa de acesso ao mercado de trabalho: um estudo do perfil do aluno da Escola técnica Estadual de Assis-SP

Pós-graduação em Psicologia - FCLAS

The role of oxygen vacancies and their location in the magnetic properties of Ce1-xCuxO2-delta nanorods

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

325 degrees C thermoluminescence peak growth in quartz related to oxygen vacancies

The thermoluminescence intensity as a function of gamma-ray dose of the 325 degreesC peak, in quartz grains extracted from sea sediments and from fluvial aeolic dunes, is studied. It is found that the response curve at low doses has a concavity directed opposite to that of quartz grains extracted from archaeological potteries. To explain this behavior a model is proposed here based on oxygen vacancies and [AlO4/h](0) centers. The experimentally observed ESR intensity of E-I'-centers as a function of radiation dose can also be explained by this model.