No description available.

Orientador: João Manuel Marques Cordeiro / Resumo: O chumbo, em função de sua alta resistividade é mau condutor de eletricidade, sendo classificado como um metal semicondutor. Já os seus óxidos são muito utilizados na confecção de baterias automotivas, pelo seu comportamento condutor. Dos vários óxidos de chumbo que existem, o dióxido de chumbo (PbO2) é um dos que mais se destacam devido a suas aplicações. O β-PbO2 é um semicondutor com band gap estreito, que recebeu uma grande atenção ultimamente devido à sua potencial utilização como óxidos condutores transparentes (TCO). Os TCO são compostos que combinam as propriedades normalmente mutuamente excludentes da transparência e da condutividade. O desempenho óptico e elétrico dos TCO está intimamente ligado à estrutura de bandas e, desta forma, a distribuição periódica de potencial em um cristal. Neste trabalho procura-se compreender os fundamentos das propriedades elétricas macroscópicas do material β-PbO2 na forma de filmes finos. Para tanto, adotou-se abordagem da mecânica quântica baseada na Teoria do Funcional Densidade (DFT), com potencial híbrido B3LYP, implementada no código CRYSTAL09. Cálculos de estrutura de bandas e densidade de estados mostram que o band gap de filmes de β-PbO2 tendem para o gap do material na forma de bulk e cálculos de energia de superfície permitem concluir que sua face mais estável é a (110). / Mestre

Für die erfolgreiche Lösung eines Optimierungsproblems ist die Wahl der verwendeten Suchstrategie von entscheidender Bedeutung. Die vorliegende Arbeit untersucht die Kriterien dieser Wahl. Dabei stellen sich drei grundlegende Fragen: Welche Strategien der Optimierung eines gegebenen Problems existieren überhaupt, und was für Eigenschaften besitzen sie? Wodurch wird der Charakter eines Optimierungsproblems bestimmt, und gibt es Klassen ähnlicher Probleme? Besteht eine Verbindung zwischen den Eigenschaften der Strategien und den Klassen der Probleme, die es ermöglicht, für jede Problemklasse eine geeignete Optimierungsstrategie anzugeben? Dazu wird zuerst die Klasse der Evolutionären Algorithmen naher betrachtet, deren generelles Verhalten die Boltzmannstrategie, Darwinstrategie oder Boltzmann-Darwin-Strategie beschreiben. Als weiteres Beispiel wird die Multitome Strategie untersucht. In ihr wird das Problem unter verschiedenen Gesichtspunkten betrachtet und in Einzelanforderungen zerlegt, die abwechselnd optimiert werden. Für den speziellen Fall der Dichotomen Strategie wird die allgemeine zeitabhängige Lösung mit Hilfe der Methode der Charakteristiken bestimmt. Zur Beantwortung der zweiten Frage wird die Zustandsdichte als klassifizierende Größe des Optimierungsproblems eingeführt. Sie kann unter Verwendung der Boltzmannstrategie während des Optimierungslaufes durch zwei allgemeine Approximationsmethoden: die Methode der stationären Verteilungen und die Eigenvektormethode bestimmt werden. Aus der Zustandsdichte erhält man den Wirkungsgrad der Zufallssuche. Er charakterisiert den Ordnungsgrad des Problems und stellt damit ein wichtiges Maß der Problemschwierigkeit dar. Die entscheidende dritte Frage wird für Probleme der Optimierung frustrierter Sequenzen, der Netzwerkoptimierung und für das Faltungsproblem der RNA behandelt. Mit der Einführung der Klassen gerichteter und ungerichteter Strategien, die für Optimierungsprobleme mit niedrigem bzw. hohem Wirkungsgrad der Zufallssuche effektiv sind, kann eine Verbindung zwischen dem Strategieverhalten und dem Problemcharakter hergestellt werden, die es ermöglicht, für eine konkrete Optimierungsaufgabe die Klasse der geeigneten Strategien zu wählen. / A crucial point of successful solving an optimization problem is the choice of the used strategy. The present paper investigates the criteria of this choice. Thereby three fundamental questions put themselves: Which strategies of the optimization of a given problem exist altogether, and which properties characterize the strategies? How is the character of an optimization problem determined, and are there classes of similar problems? Does a combination exist between the characteristics of the strategies and the classes of problems, which makes it possible to indicate a suitable strategy for each class? The class of the Evolutionary Algorithms is considered more closely. The general behavior of the algorithms can be described by the Boltzmann strategy, Darwin strategy or Boltzmann-Darwin strategy. As a further example the Multitomic strategy is explored. In this approach the problem is considered under different points of view and decomposes in single demands, which are optimized alternately. For the special case of the Dichotomic strategy the general time dependent solution is determined. To answer the second question the density of states is introduced as classifying measure of optimization problems. The density can be determined during the optimization course by two general approaches: the method of the stationary distribution and the eigenvalue method. From the density of states one receives the efficiency of the random search. It describes the degree of order of the problem and presents an measure of the problem difficulty. The important third question is treated for problems of the optimization of frustrated sequences, the network optimization and RNA folding. The introduction of the classes of directed and non directed strategies, which are effective for problems with low and high efficiency of the random search, establishes a connection between the strategy and the character of the problem, which makes it possible to choose the class of the suitable strategies for a given optimization task.

Dans cette thèse, différents aspects de la propagation de lumière en milieux hétérogènes sont abordés. Dans un premier temps, les concepts et les outils fondamentaux de la propagation des ondes en milieux désordonnés sont rappelés.Ensuite, le régime de localisation d'Anderson est abordé pour des systèmes bidimensionnels ouverts. La localisation est mise en évidence de manière simple à partir du calcul de la figure de speckle transmis par une réalisation unique du désordre et en faisant varier les conditions d'illumination. Les régimes localisé et diffusif sont alors nettement différenciés, permettant d'introduire un nouveau critère pour la localisation.Puis, un régime dilué dans lequel les corrélations du désordre jouent un rôle important est étudié. En particulier, l'étude se concentre sur les milieux hyperuniformes, qui permettent de montrer de manière spectaculaire comment les corrélations peuvent changer les propriétés de diffusion d'un milieu jusqu'à le rendre totalement transparent. L'influence des corrélations du désordre sur le coefficient d'absorption d'un milieu désordonné est également envisagée, elle s'avère être modérée.La dernière partie s'intéresse aux fluctuations du taux d'émission d'un émetteur de type molécule fluorescente enfoui dans un milieu désordonné en fonction de sa position. Cette corrélation spatiale d'un nouveau genre permet d'obtenir de manière découplée des informations sur les détails microscopiques du milieu (corrélations) et l'environnement local de la source. / In this thesis, different aspects of wave propagation in complex media are adressed. First, basicconcepts and tools of the propagation of waves in disordered media are reminded.Then, the Anderson localization regime is tackled for two-dimensional open systems. The localization is highlighted in a simple way from a calculation of the transmitted speckle pattern for a single configuration of the disorder with varying illumination conditions. Localized and diffused regimes are clearly differenciated, allowing to introduce a new critria for localization.Next, a weak scattering regime for which correlations of the disorder play a significant role is investigated. Namely, the study is focused on hyperuniform materials, where correlations are such that they are transparent compared with their uncorreleted equivalent. The influence of the correlations of the disorder on the absorption coefficient is also considered, but it is found to be moderated.The final part is dedicated to the fluctuations of the decay rate of an emitter, (e. g. fluorescentmolecule), embedded in a disordered medium as a function of its position. This new type of spatialcorrelation allows to extract information on the microscopic details of the medium (correlations) and the local environment of the source in an uncoupled way.

No description available.

Confinement effect on semiconductor nanowires properties. Alexis Nduwimana 100 pages Directed by Dr. Mei-Yin Chou We study the effect of confinement on various properties of semiconductor nanowires. First, we study the size and direction dependence of the band gap of germanium nanowires. We use the density functional theory in the local density approximation. Results shows that the band gap decreases with the diameter The susceptibility of these nanowires is also computed. Second, we look at the confinement effect on the piezoelectric coefficients of ZnO and AlN nanowires. The Berry phase method is used. It is found that depending on passivation, thepiezoelectric effect can decrease or increase. Finally, we study the size and direction dependence of the melting temperature of silicon nanowires. We use the molecular dynamics with the Stillinger Weber potential. Results indicate that the melting temperature increases with the nanowire diameter and that it is direction dependent.

In recent years there has been significant work aimed at understanding what effect the variation of electronic doping has on material properties. In the high transition-temperature (high-T$_c$) cuprate superconductors hole doping has an impact on the superconducting transition temperature. In the underdoped regime, the cuprates exhibit anomalous properties due to a pseudogap which forms and is thought to be related to Mott insulating physics. While there is no general consensus as to the mechanism underlying high temperature superconductivity, the resonating valence bond (RVB) theory proposed by Anderson in 1987 with a Gutzwiller projected d-wave BCS wave function could give a first picture of the high-T$_c$ cuprates. We have calculated properties of the cuprates using the assumption that the pseudogap state acts as a normal state to an otherwise standard BCS mean field theory. We find that the phenomenological RVB spin liquid model proposed by Yang, Rice and Zhang (YRZ) is highly successful at describing the doping dependent features of the cuprates. Through application of the YRZ model and the tools of many-body theory we present results on anomalous properties observed in: electronic specific heat; Raman and angle-resolved photoemission spectroscopy (ARPES) data; effective mass renormalization; and thermal broadening seen in ARPES. We verify that the YRZ ansatz qualitatively describes these anomalies along with their doping dependent variations. We conclude from this work that the physics underlying the pseudogap, while distinct in origin from superconductivity, is likely to arise from an RVB wavefunction that is closely related to the BCS state. In graphene, variation in doping modifies the polarization function which describes a screened electron-electron interaction. This leads to additional features in the spectral function which are due to electron-plasmon coupling. In this work, we calculated the electronic density of states including this interaction along with its doping dependence with and without an electron-phonon interaction. We find clear features of electron-electron interactions in the density of states. These features are related to the energies of plasmaron bands in the spectral function and can be modified through doping so as to be distinct from the phonon energy scales.

Utiliser des milieux nanostructurés pour confiner la lumière permet d'augmenter l'interaction entre un émetteur et le rayonnement électromagnétique. Dans cette thèse, nous utilisons un formalisme classique (présenté au Chap. 1) pour décrire cette interaction dans différents contextes, qui peuvent être regroupés en deux parties (respectivement Parties II et III). <br /> Dans un premier temps, nous étudions l'apparition de modes localisés en champ proche de structures complexes. Nous nous intéressons à deux différents types de structures: des nanoantennes d'or et des films d'or désordonnés. Nos résultats nous permettent de discerner les modes radiatifs et non-radiatifs. Nous introduisons le concept de Cross Density Of States (CDOS) pour décrire quantitativement la cohérence spatiale intrinsèque associée à la structure modale d'un milieu complexe. Nous démontrons ainsi une réduction de l'extention spatiale des modes au voisinage de la percolation électrique des films d'or désordonnés. <br /> Nous nous intéressons ensuite à des milieux fortement diffusants. En éclairant de telles structures par une source cohérente, on obtient une figure d'intensité complexe appelée speckle. Nous utilisons une méthode diagrammatique pour démontrer une corrélation négative entre les figures de speckle réfléchie et transmise à travers une tranche dans le régime mésoscopique. Nous nous intéressons ensuite à la corrélation C0, qui apparait lorsque la source est enfouie dans le milieu. Nous proposons une démonstration générale de l'égalité entre la corrélation C0 et les fluctuations normalisées de la LDOS, et soulignons le rôle fondamental des interactions de champ proche. Finalement, nous observons numériquement le régime de couplage fort entre un diffuseur résonnant et un mode localisé d'Anderson au sein d'un milieu désordonné 2D.

This book is devoted to the study of operators on discrete structures. The operators are supposed to be self-adjoint and obey a certain translation invariance property. The discrete structures are given as Cayley graphs via finitely generated groups. Here, sofic groups and amenable groups are in the center of our considerations. Note that every finitely generated amenable group is sofic. We investigate the spectrum of a discrete self-adjoint operator by studying a sequence of finite dimensional analogues of these operators. In the setting of amenable groups we obtain these approximating operators by restricting the operator in question to finite subsets Qn , n ∈ N. These finite dimensional operators are self-adjoint and therefore admit a well-defined normalized eigenvalue counting function. The limit of the normalized eigenvalue counting functions when |Qn | → ∞ (if it exists) is called the integrated density of states (IDS). It is a distribution function of a probability measure encoding the distribution of the spectrum of the operator in question on the real axis. We prove the existence of the IDS in various geometric settings and for different types of operators. The models we consider include deterministic as well as random situations. Depending on the specific setting, we prove existence of the IDS as a weak limit of distribution functions or even as a uniform limit. Moreover, in certain situations we are able to express the IDS via a semi-explicit formula using the trace of the spectral projection of the original operator. This is sometimes referred to as the validity of the Pastur-Shubin trace formula. In the most general geometric setting we study, the operators are defined on Cayley graphs of sofic groups. Here we prove weak convergence of the eigenvalue counting functions and verify the validity of the Pastur-Shubin trace formula for random and non-random operators . These results apply to operators which not necessarily bounded or of finite hopping range. The methods are based on resolvent techniques. This theory is established without having an ergodic theorem for sofic groups at hand. Note that ergodic theory is the usual tool used in the proof of convergence results of this type. Specifying to operators on amenable groups we are able to prove stronger results. In the discrete case, we show that the IDS exists uniformly for a certain class of finite hopping range operators. This is obtained by using a Banach space-valued ergodic theorem. We show that this applies to eigenvalue counting functions, which implies their convergence with respect to the Banach space norm, in this case the supremum norm. Thus, the heart of this theory is the verification of the Banach space-valued ergodic theorem. Proceeding in two steps we first prove this result for so-called ST-amenable groups. Then, using results from the theory of ε-quasi tilings, we prove a version of the Banach space-valued ergodic theorem which is valid for all amenable groups. Focusing on random operators on amenable groups, we prove uniform existence of the IDS without the assumption that the operator needs to be of finite hopping range or bounded. Moreover, we verify the Pastur-Shubin trace formula. Here we present different techniques. First we show uniform convergence of the normalized eigenvalue counting functions adapting the technique of the Banach space-valued ergodic theorem from the deterministic setting. In a second approach we use weak convergence of the eigenvalue counting functions and additionally obtain control over the convergence at the jumps of the IDS. These ingredients are applied to verify uniform existence of the IDS. In both situations we employ results from the theory of large deviations, in order to deal with long-range interactions.

Submitted by ARILSON COSTA ALVES null (arilson33@hotmail.com) on 2016-12-06T18:59:15Z No. of bitstreams: 1 Dissertacao_prop_estrtuturais_eletronicas_b_PbO2_filmes_finos.pdf: 2808420 bytes, checksum: 6ced87859a7fdbd4de3e64c3b5472a0a (MD5) / Approved for entry into archive by Felipe Augusto Arakaki (arakaki@reitoria.unesp.br) on 2016-12-09T12:41:56Z (GMT) No. of bitstreams: 1 alves_ac_me_ilha.pdf: 2808420 bytes, checksum: 6ced87859a7fdbd4de3e64c3b5472a0a (MD5) / Made available in DSpace on 2016-12-09T12:41:56Z (GMT). No. of bitstreams: 1 alves_ac_me_ilha.pdf: 2808420 bytes, checksum: 6ced87859a7fdbd4de3e64c3b5472a0a (MD5) Previous issue date: 2016-11-03 / O chumbo, em função de sua alta resistividade é mau condutor de eletricidade, sendo classificado como um metal semicondutor. Já os seus óxidos são muito utilizados na confecção de baterias automotivas, pelo seu comportamento condutor. Dos vários óxidos de chumbo que existem, o dióxido de chumbo (PbO2) é um dos que mais se destacam devido a suas aplicações. O β-PbO2 é um semicondutor com band gap estreito, que recebeu uma grande atenção ultimamente devido à sua potencial utilização como óxidos condutores transparentes (TCO). Os TCO são compostos que combinam as propriedades normalmente mutuamente excludentes da transparência e da condutividade. O desempenho óptico e elétrico dos TCO está intimamente ligado à estrutura de bandas e, desta forma, a distribuição periódica de potencial em um cristal. Neste trabalho procura-se compreender os fundamentos das propriedades elétricas macroscópicas do material β-PbO2 na forma de filmes finos. Para tanto, adotou-se abordagem da mecânica quântica baseada na Teoria do Funcional Densidade (DFT), com potencial híbrido B3LYP, implementada no código CRYSTAL09. Cálculos de estrutura de bandas e densidade de estados mostram que o band gap de filmes de β-PbO2 tendem para o gap do material na forma de bulk e cálculos de energia de superfície permitem concluir que sua face mais estável é a (110). / Lead, due to its high resistivity, is a poor conductor of electricity and is classified as a semiconductor. On the other hand their oxides are widely used in the manufacture of automotive batteries, because of its conductivity. β-PbO2 is a narrow band gap semiconductor which received great attention lately due to their potential use as a transparent conducting oxide (TCO). The TCO are compounds which combine transparency and conductivity, properties that normally do not coexist. The optical and electrical performance of the TCO are intimately connected to the band structure and thus the potential distribution in a periodic crystal. This work, seeks to contribute for understanding the fundamentals of macroscopic electrical properties of β-PbO2 material in the form of thin films. Therefore, it was adopted the quantum mechanics approach based on Density Functional Theory (DFT), with B3LYP hybrid potential, implemented in the CRYSTAL09 code. Band structure and density of states calculation show that the band gap of β-PbO2 films tend to the bulk band gapsurface energy calculations permit conclude that its most stable face is the (110).