Estudo teórico das propriedades estruturais e eletrônicas do GaN e do semicondutor magnético Ga1-xMnxN no bulk e na superfície

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Modelagem computacional de óxidos da família das perovskitas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

O princípio de ação quântica de Schwinger: aspectos do tratamento de sistemas dependentes do tempo e interagentes

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Sistemas anfifílicos derivados de megiumina: uma nova abaordagtem no desenvolvimento de biomateriais supramoleculares

Pós-graduação em Química - IQ

O grafeno versus gás de elétrons 2d: filtro fano relativístico de spins por meio de pontas de afm e stm

Pós-graduação em Ciência dos Materiais - FEIS

Comparing label free electrochemical impedimetric and capacitive biosensing architectures

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

Elucidating Redox-Level Dispersion and Local Dielectric Effects within Electroactive Molecular Films

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

Graphene sheet versus two-dimensional electron gas: A relativistic Fano spin filter via STM and AFM tips

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measuring Quantum Capacitance in Energetically Addressable Molecular Layers

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

Investigação da condução elétrica em fitas duplas de dna imobilizadas em eletrodos de ouro por medidas eletroquímicas

Pós-graduação em Química - IQ

Educação ambiental na educação da criança: análise de uma prática docente

Pós-graduação em Educação Escolar - FCLAR

TinO2n-1 Magneli phases studied using density functional theory

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

Vitrocerâmicas para blindagens balísticas

The use of ceramic materials in ballistic armor is considerable. Such materials can be very harder and lighter than metallic materials commonly used and it presents advantages to replace metallic materials when necessary toughness can be achieved. However, as SiC and Al2O3 ceramic, traditionally used for shielding, still have high manufacturing cost or low density do not have enough to shield applications such as aircraft. An alternative is the glass-ceramics, ceramics obtained by controlled crystallization of glasses, whose properties can be adjusted by choosing the chemical composition of glass, heat treatment of crystallization and special treatments such as ion exchange on the surface, resulting in increased mechanical strength . The objective of this project is to study the kinetics of crystallization of a glass composition based on cordierite (2MgO.2Al2O3.5SiO2), low density and high hardness, for the manufacture of glass-ceramics for ballistic tests. Shown in this report are results of heat treatment of crystallization and characterization by thermal analysis (DSC) glass obtained previously, indicating uneven distribution of crystals, and drying, weighing, mixing of raw materials and a new fusion of glass, the same composition

Aplicação de métodos computacionais no estudo das fases intermetálicas ordenadas pt-sn

Fuel cells are a very promising solution to the problems of power generation and emission of pollutant to the environment, excellent to be used in stationary application and mobile application too. The high cost of production of these devices, mainly due to the use of noble metals as anode, is a major obstacle to massive production and deployment of this technology, however the use of intermetallic phases of platinum combined with other metals less noble has been evaluated as electrodes in order to minimize production costs and still being able to significantly improve the catalytic performance of the anode. The study of intermetallic phases, exclusively done by experimental techniques is not complete and demand that other methods need to be applied to a deeper understanding of the behavior geometric properties and the electronic structure of the material, to this end the use of computer simulation methods, which have proved appropriate for a broader understanding of the geometric and electronic properties of the materials involved, so far not so well understood.. The use of computational methods provides answers to explain the behavior of the materials and allows assessing whether the intermetallic may be a good electrode. In this research project was used the Quantum-ESPRESSO package, based on the DFT theory, which provides the self-consistent field calculations with great precision, calculations of the periodic systems interatomic force, and other post-processing calculations that points to a knowledge of the geometric and electronic properties of materials, which may be related to other properties of them, even the electrocatalytic. The electronic structure is determined from the optimized geometric structure of materials by analyzing the density of states (DOS) projected onto atomic orbital, which determines the influence of the electrocatalytic properties of the material... (Complete abstract click electronic access below)

Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology