Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

The investigation of α→β phase transition in poly(vinylidene fluoride) (PVDF)

The phase transition from the non-polar α-phase to the polar β-phase of poly(vinylidene fluoride) (PVDF) has been investigated using micro-Raman spectroscopy, which is advantageous for being a non-destructive technique. Films of α-PVDF were subjected to stretching under controlled rates and at 80°C, the transition to β-PVDF being monitored by the decrease in the Raman band at 794 cm-1 characteristic of the α-phase, with the concomitant increase in the 839 cm-1 band characteristic of the β-phase. Poling with negative corona discharge was found to affect the a-PVDF morphology improving the Raman bands related to this crystalline phase. This effect is minimized for films stretched to higher ratios. Significantly, corona-induced effects could not be observed with the other experimental techniques, viz. X-ray diffraction and infrared spectroscopy.

On the photonic dispersion of periodic superlattices made of left-handed materials

Studies of the band gap properties of one-dimensional superlattices with alternate layers of air and left-handed materials are carried out within the framework of Maxwell's equations. By left-handed material, we mean a material with dispersive negative electric and magnetic responses. Modeling them by Drude-type responses or by fabricated ones, we characterize the n(ω) = 0 gap, i.e., the zeroth order gap, which has been predicted and detected. The band structure and analytic equations for the band edges have been obtained in the long wavelength limit in case of periodic, Fibonacci, and Thue-Morse superlattices. Our studies reveal the nature of the width of the zeroth order band gap, whose edge equations are defined by null averages of the response functions. Oblique incidence is also investigated, yielding remarkable results. © 2010 Springer Science+Business Media B.V.

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.

Uma contribuição para o estudo da estrutura de bandas de energia em filmes finos de 'SNO IND.2'

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

Cálculos de estrutura eletrônica de materiais mediante combinação linear de orbitais atômicos

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Propriedades térmicas e estruturais de vidros teluretos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Análise da potencialidade a condução do BDT através da densidade eletrônica de estados via tight binding e desenvolvimento de software (B3J)

Neste trabalho nos propomos a fazer um estudo acerca da potencialidade de condução eletrônica no polímero BDT (1,3-benzoditiol 4H-ciclopenta[2,1-b:3,4b’]). O estudo usual de polímeros conjugados é feito de modo a obter sua densidade de estados com diversos tipos e níveis de dopagem. O método de Huckel é o mais utilizado e se baseia na separabilidade das ligações sigma e pi que é possível quando a molécula estudada é plana. Os polímeros conjugados são em sua maioria planos e estão inseridos nesta aproximação. O monômero do BDT apresenta sua geometria fora do plano por apresentar ligações com orbitais sp3. Para contornar esse problema foi desenvolvido o programa B3J, que considera todos os orbitais de valencia (s, px, py e pz). O programa B3J calcula a densidade de estados de sistemas poliméricos. O estudo das bandas do BDT foi feito com este software. Calculamos a densidade de estados do sistema neutro e com diversos níveis de dopagem, com distribuição aleatória e ordenada dos defeitos, dopagem do tipo n e do tipo p. O comportamento do quadrado do coeficiente da expansão da função de onda foi obtido para polímeros de até 20 monômeros. Estes cálculos foram obtidos com geometrias dos métodos AM1 e PM3. Obtivemos os espectros de absorção de oligômeros a fim de inferir seu comportamento para um polímero. Foram utilizados cálculos de otimização de geometria através dos métodos semi-empíricos AM1 e PM3 e ZINDO/S e o método DFT. Em outro objetivo desta monografia há o estudo do aproveitamento de tetrâmeros de BDT como dispositivos eletrônicos. Tais oligômeros foram otimizados em diversos valores de potencial elétrico, com a inserção em suas cadeias de moléculas doadoras e aceitadoras para induzir um aumento no momento de dipolo da mesma.

Parâmetros espectroscópicos teóricos e experimentais do cintilador 'GD IND.2''O IND.2''S':'CE POT.3+', 'PR POT.3+'

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Filmes finos ferroelétricos do tipo PBCT, PBST e PCST: estudo experimental e teórico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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

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)

Preparation of TiO2/SnO2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations

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

Freezing Distortions and Photoluminescence Property in PbMoO4 Micro Octahedrons: An Experimental and Theoretical Study

In this paper, we report a detailed structural and electronic characterization of PbMoO4 crystals by using a conventional hydrothermal (CH) method. The samples were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), field-emission gun scanning electron microscopy (FEG-SEM) and photoluminescence (PL) measurements. In addition, first-principles quantum mechanical calculations based on the density functional theory were employed in order to understand the band structure and density of states for the PbMoO4. Analysis of both theoretical and experimental results allows to rationalize the role of order-disorder effects in the observed green PL emissions in these ordered powders.

Raman and infrared investigations of glass and glass-ceramics with composition 2Na2O·1CaO·3SiO2

Precursor glass and glass-ceramics with molar composition 2Na2O·1CaO·3SiO2 are studied by infrared, conventional, and microprobe Raman techniques. The Gaussian deconvoluted Raman spectrum of the glass presents bands at 625 and 660 cm-1, attributed to bending vibrations of Si-O-Si bonds, and at 860, 920, 975, and 1030 cm-1, attributed to symmetric stretching vibrations of SiO4 tetrahedra with 4, 3, 2, and 1 nonbridging oxygens, respectively. The Raman microprobe spectrum of a highly crystallized sample presents two narrow and intense bands at about 590 and 980 cm-1, associated with vibrations of SiO4 tetrahedra with two nonbridging oxygens, in agreement with the predicted chain-like structure of crystalline metasilicates. Scanning electron microscopy shows that the crystals distributed in partially crystallized samples have a spherical shape, built up by radially oriented needle-like single crystals. The Raman microprobe spectra of these spherulites show that they still contain residual amorphous material. A comparison of Raman and infrared spectra of amorphous and highly crystallized samples is presented.