L'étude des propriétés de transport dans les matériaux magnétiques a débuté dans les années 1950. Le magnétisme intrinsèque à ce type de solide représente une source de diffusion supplémentaire par rapport aux matériaux non-magnétiques qui vient s'ajouter aux phonons et aux impuretés ou défauts cristallins du réseau. L'étude de la diffusion magnétique est plus complexe que les deux précédentes sources diffusives énoncées. Car d'une part l'influence de la diffusion magnétique induit des comportements différents de résistivité dus au matériau, selon que ce dernier est un métal ou un semi-conducteur. D'autre part, le type de magnétisme porté par la structure est également à l'origine de différents comportements de la résistivité magnétique. Dès les années 1950 de nombreux auteurs se sont concentrés sur l'étude des métaux et semi-conducteurs magnétiques. Il résulte des différents travaux que chacune des théories s'applique à un cas particulier et ne peut pas rendre compte de l'ensemble des comportements susceptibles d'être observés expérimentalement. A titre d'exemple, la résistivité des métaux magnétiques présente une évolution monotone fonction de la température (seule la dérivée par rapport à la température présente une singularité), alors que les semi-conducteurs magnétiques présentent un pic à la température critique (Tc), température séparant les phases d'ordre et de désordre magnétique. Ajoutons que les différentes interprétations concernant la diffusion magnétique autour de la température critique est encore un point controversé. Aussi, les théories disponibles à ce jour concernant l'étude du transport dans les matériaux magnétiques doivent être choisies en fonction du matériau étudié (type de structure, métal ou semi-conducteur, type de magnétisme). Une méthode générale, capable de rendre compte de l'ensemble des comportements de la résistivité quelle que soit la nature du solide (métal ou semi-conducteur) et du type de magnétisme fait aujourd'hui cruellement défaut. C'est à ce manque que nous avons souhaité répondre en premier lieu dans le cadre de cette thèse. En effet, le développement spectaculaire de la spintronique repose sur l'utilisation des semi-conducteurs magnétiques qui ne peut faire fi d'une compréhension rigoureuse des mécanismes de diffusion autour de la température critique. Notre démarche a consisté à utiliser la méthode numérique Monte Carlo Métropolis afin d'étudier ce problème sous un angle nouveau. Nous avons ainsi construit un algorithme qui s'applique à un Hamiltonien assez général du système. Grâce à cet Hamiltonien et avec un jeu de paramètres d'entrées appropriées, nous sommes en mesure par le biais de la méthode Monte Carlo Métropolis de reproduire de façon générique les tendances expérimentales présentes dans la littérature pour des semi-conducteurs ferromagnétiques et antiferromagnétiques, frustrés et non-frustrés. Egalement, la méthode permet une étude systématique de matériaux caractérisés expérimentalement avec prise en compte des unités afin de réaliser des comparaisons directes entre nos résultats de simulations et les mesures expérimentales, avec un bon accord de forme et de grandeur, par exemple dans le cas du semi-conducteur magnétique MnTe. Si cette thèse se limite à l'étude de matériaux semi-conducteurs, nos perspectives vont consister à étendre l'étude aux systèmes dilués DMS, très étudiés aujourd'hui, ainsi qu'aux problèmes de diffusion aux interfaces dans les dispositifs GMR, problématique qui soulève actuellement de nombreuses questions. A ce jour notre démarche est unique et semble capable de rendre compte des comportements de résistivité expérimentale en particulier pour le cas des semi-conducteurs, de fournir une nouvelle explication quant à la controverse liée aux mécanismes de diffusion électronique autour de la température critique. Ma contribution à ce travail a consisté à développer, en collaboration avec mon directeur de thèse le Pr. Hung The Diep, un algorithme pour l'étude du transport de spin. Grâce à cet algorithme, j'ai obtenu de nombreux résultats qui ont permis l'interprétation des différents résultats expérimentaux présentés dans ma thèse. Ma contribution principale à ce travail est : - Mise au point d'une méthode Monte Carlo avec des techniques permettant la réduction des fluctuations statistiques des échantillons (multi-step averaging) - Etude des différents types de matériaux ferromagnétiques et antiferromagnétiques non frustrés. Observation des comportements très marquants autour de Tc et à basse T: la dépendance de la forme du pic à Tc dépend de variables physiques bien identifiées (interactions : portée, nature ; temps de relaxation, réseau, ...) - Etude de l'effet de la frustration sur la résistivité. Effet d'une transition du premier ordre sur la résistivité. - Interprétation du comportement de la résistivité utilisant les données numériques notamment en terme de clusters et de temps de relaxation. - Etude quantitative de MnTe et comparaison avec l'expérience : accord parfait. Développons ces points en quelques mots. Le premier point sur lequel je voudrais insister, est l'interprétation nouvelle en ce qui concerne les mécanismes de diffusion à proximité des températures de transition ordre/désordre pour les réseaux non-frustrés. En effet, j'ai mis en évidence lors de ma thèse que la forme du pic de résistivité autour de Tc est une conséquence directe de deux effets liés au magnétisme du réseau. Autour de Tc le réseau percole et présente de larges clusters de spins parallèles (antiparallèles) qui représentent autant de zones de basses (hautes) énergies pour les électrons qui s'y propagent. En addition les spins du réseau subissent un ralentissement critique qui rend l'évolution du paysage magnétique extrêmement lent. Le ralentissement critique des fluctuations des spins du réseau fige le paysage magnétique et permet aux spins itinérants de se localiser dans les clusters parallèles (basses énergies) et d'y être piégés, donnant naissance à un pic de résistivité à Tc. En conséquence nous soulignons que l'étude de transport dans les systèmes magnétiques doit tenir compte du paysage énergétique local du réseau magnétique, ainsi que de la dynamique des fluctuations des spins en fonction de la température (ce dont ne tenaient pas compte les travaux ultérieurs). C'est deux points nous permettent un traitement généralisé de la résistivité dans les systèmes non-frustrés. Quant aux systèmes antiferromagnétiques frustrés, ils se caractérisent par un grand nombre d'états dégénérés (souvent infini pour des spins d'Ising). Cependant, la structure en couches minces du système nous permet de rendre cette dégénérescence finie. Nous mettons premièrement en évidence que la dégénérescence du système induit une transition de résistivité du premier ordre, et que selon l'état dégénéré du système, la résistivité peut présenter deux types de transition : une transition allant des basses résistivités vers les hautes résistivités, dans le sens des températures croissantes, ou inversement. Soulignons que ce type de matériau peut présenter un intérêt dans l'élaboration de système tel que les rams assistées par la chaleur.

Trois processus qui ont lieu dans un réacteur à plasma ont été étudiés au moyen de simulations de dynamique moléculaire: le chauffage et la fusion des agrégats de silicium hydrogéné par des réactions avec l'hydrogène atomique, la guérison induite par l'hydrogène des surfaces de silicium auparavant endommagées par l'impact violent d'agrégats, et la croissance épitaxiale des couches minces catalysée par des agrégats de silicium hydrogéné. Deux agrégats de silicium hydrogéné qui représentent des structures amorphes et cristallines sont choisis pour être exposés à l'hydrogène atomique comme dans un réacteur à plasma réaliste. Nous avons étudié quantitativement comment les agrégats chauffent et fondent par des réactions avec des atomes d'hydrogène. Une surface de silicium qui a été partiellement endommagée par l'impact violent d'un agrégat a été traitée par des atomes d'hydrogène. Nous avons observé que la surface du silicium mal définie est réarrangée à sa structure cristalline initiale après l'exposition à l'hydrogène atomique ; à savoir, en raison de la dynamique de réaction de surface avec des atomes d'hydrogène, les atomes de silicium de l'agrégat de silicium hydrogéné sont positionnés dans une structure épitaxiale de la surface. Ensuite, nous avons effectué une étude approfondie sur la dynamique du dépôt des agrégats de silicium hydrogéné sur un substrat de silicium cristallin en contrôlant les paramètres régissant le dépôt d'agrégat sur la surface. Nous avons trouvé que la croissance épitaxiale de couches minces de silicium peut être obtenue à partir de dépôts d'agrégats si les énergies d'impact sont suffisamment élevées pour que les atomes de l'agrégat et des atomes de la surface touchant l'agrégat subissent une transition de phase à l'état liquide avant d'être recristallisés dans un ordre épitaxial. Ce processus est d'une importance cruciale pour améliorer la croissance épitaxiale à grande vitesse des couches minces de silicium à basse température en utilisant la technique PECVD (" Plasma Enhanced Chemical Vapor Deposition ") pour des applications industrielles.

La thèse porte sur la modélisation électromagnétique et la simulation de composites stratifiés plans (laminés), renforcés par des fibres organisées périodiquement. L'objectif est d'acquérir une bonne compréhension du comportement électromagnétique de telles structures, en première et étape de ce que pourrait ultérieurement être la production d’images mettant en évidence la localisation de zones éventuellement endommagées, et fournissant une certaine quantification de celles-ci. La thèse proprement dite se concentre donc sur la construction et l’évaluation de modèles de la diffraction électromagnétique par des composites multicouches tels que chaque couche est renforcée par des fibres disposées périodiquement.Est d’abord investiguée la diffraction par une plaque diélectrique (mono-couche) au sein de laquelle des fibres cylindriques de section circulaire de même rayon sont incorporées périodiquement, ces fibres ayant la même orientation de leurs axes et la même distance de centre à centre. Un cas bidimensionnel impliquant des ondes planes E ou H-polarisées, ainsi que des faisceaux gaussiens, normalement ou obliquement incidents, est d'abord pris en considération afin de mieux comprendre principes et philosophies des méthodes de choix, le couplage de mode et l'expansion multipolaire. Puis le travail est étendu, la diffraction de la plaque sous un éclairement tridimensionnel (conique) étant alors traitée en détail, ce qui montre aussi le potentiel de la méthodologie mise en œuvre si l’on souhaite obtenir la réponse électromagnétique de la structure à une source ponctuelle.Un composite multicouche, plus courant, mais plus complexe, qui est fait d’un empilement de plaques l'une sur l'autre, est alors étudié. Deux différentes espèces de composites sont ici prises en compte. Pour étudier la première, dont les fibres dans les différentes couches possèdent les mêmes orientations, des méthodes à base de matrices dites S ou dites T sont introduites, impliquant entre autre de s’intéresser à une résolution convenable du système linéaire produit selon le couplage de mode à la transition entre deux couches adjacentes. Une investigation de la deuxième espèce de composites suit alors, pour lequel les fibres au sein des différentes couches sont orientées dans des directions différentes quelconques, ce que permet une extension précautionneuse des approches précédentes. Une certaine attention est également portée au problème de l'homogénéisation des composites, de manière à lier les démarches à petite échelle telles que développées dans la thèse à celles à grande échelle souvent les seules prises en compte dans le contrôle non destructif et l’imagerie des composites stratifiés.De nombreux résultats de simulations numériques sont proposés et validés autant que possible par des résultats de référence de la littérature (notamment dans le cas de cristaux photoniques) et l'utilisation de solveurs « brute-force ». L'accent est aussi mis sur des cas particuliers de matériaux composites (ceux à base de fibres de verre et ceux à base de fibres de carbone) qui sont le plus souvent rencontrés dans les applications pratiques, avec des bandes de fréquences appropriées choisies en accord avec le comportement des fibres, principalement diélectrique ou principalement conducteur. / The contribution is about the electromagnetic modeling of fiber-reinforced periodically organized composite laminates. The final goal is to gain a good understanding of their electromagnetic behavior as well as to acquire images that should exhibit the location of possibly damaged zones, and provide some quantification of these zones. The thesis focuses on the scattering of well-organized periodic structures and building up an efficient full-wave computational model for multilayered composites, wherein each layer is reinforced by periodically arranged fibers, which is the first step for further investigation of the disorganized one.The work firstly considered the scattering problem of a slab in which infinite circular fibers, with the same radius, are periodically embedded with the same orientation of their axes and the same center-to-center distance. A 2-dimensional problem with normally and obliquely incident E- and H-polarized plane waves as well as Gaussian beams is firstly considered for understanding the principles and philosophies of the used mode-matching method and multipole expansion. Then the work is extended to the investigation if the scattering of the slab under illumination of a conically incident 3-dimensional electromagnetic wave, which shows the potential of the work for obtaining the response of the structure to a point source.A more practical but complicated multilayered composite, constructed by stacking up the slabs one over the other, is further investigated. Two different composites are taken into account. To study the first composite, with fibers in different layers having the same orientations, T-matrix- and S-matrix-based methods are introduced into the work for solving the linear system produced by mode-matching at the boundaries between two adjacent layers. Then, further investigation of the second kind of composite, wherein the fibers within different layers are orientated into different directions, is carried out by extending the approach properly.Some attention is also given to homogenization issues, so as to link small-scale approaches as developed in the thesis with large-scale ones as often considered in non-destructive testing of composite laminates.Extensive numerical simulations are proposed, validated whenever possible by reference results taken from the literature (notably in the case of photonic crystals) and the use of brute-force solvers. Emphasis is also on special cases of composites (glass-fiber- and graphite-fiber-based ones) as most often faced in practical applications, with appropriate frequency bands in harmony with the dielectric or conductive aspect of the fibers.

Com o rápido avanço das técnicas experimentais observado nas últimas décadas, a fabricação de sistemas nanoestruturados se tornou uma realidade. Nessa escala de grandeza, as interações entre elétrons e vibrações nucleares têm um papel importante no transporte eletrônico, podendo causar a perda de coerência de fase dos elétrons, a abertura de novos canais de condução e a supressão de canais puramente elásticos. Neste trabalho, o problema do transporte eletrônico em escala nanométrica foi tratado considerando as interações elétron-fônon, o que resultou na implementação de ferramentas computacionais para simulação realística de materiais. O transporte eletrônico foi abordado por meio do formalismo das Funções de Green Fora do Equilíbrio, onde as interações elétron-fônon foram tratadas por diferentes modelos. Para considerar o efeito dessas interações no transporte, é necessário, em princípio, incluir um termo de autoenergia de espalhamento na Hamiltoniana do sistema. Contudo, a forma exata dessa autoenergia é desconhecida e aproximações são necessárias. O primeiro efeito da interação elétron-fônon estudado foi a perda de coerência de fase, o que foi abordado pelo modelo fenomenológico das sondas de Büttiker [1]. Foram realizadas duas implementações diferentes deste modelo, a primeira na forma usual, onde se considera uma aproximação elástica para o cálculo da corrente, e a segunda por meio de uma nova proposta sem a aproximação elástica. Entretanto, como a autoenergia de interação utilizada não contém informação a respeito da estrutura dos fônons, o modelo produz somente um alargamento do canal de condutância, simulando apenas o efeito de perda de coerência de fase dos elétrons devido à interação com fônons do material. Para poder incluir as informações sobre a estrutura dos fônons, foi desenvolvido o programa PhOnonS ITeratIVE VIBRATIONS, para o cálculo das frequências e dos modos vibracionais de materiais e para calcular a matriz de acoplamento elétron-fônon, a partir de métodos de primeiros princípios. No cálculo da matriz de acoplamento elétron-fônon, além da implementação do código algumas intervenções foram realizadas no programa SIESTA [2,3] (uma implementação da Teoria do Funcional da Densidade). Outra abordagem para a interação elétron-fônon consiste em expandir a autoenergia de interação perturbativamente em diagramas de Feynman até a primeira ordem, o que é convencionalmente chamado de primeira aproximação de Born. Essa aproximação, assim como a sua versão autoconsistente, no qual uma classe mais ampla de diagramas é considerada, foram incorporadas ao programa SMEAGOL [4], um código de transporte eletrônico ab initio baseado na combinação DFT-NEGF e que utiliza como plataforma do cálculo da estrutura eletrônica o código SIESTA. Essas implementações, em conjunto com diversas mudanças realizadas no código SMEAGOL, deram origem ao programa Inelastic SMEAGOL para cálculos de transporte inelástico ab initio. Nessa busca por uma descrição mais realista dos dispositivos eletrônicos, outro aspecto que deve ser considerado é o fato de que os dispositivos muitas vezes podem alcançar escalas de comprimento da ordem de 100 nm com um grande número de defeitos aleatoriamente distribuídos, o que pode levar a um novo regime fundamental de transporte, a saber, o de localização de Anderson [5]. Neste trabalho, foi desenvolvido o programa Inelastic DISORDER, que permite calcular, por primeiros princípios, as propriedades de transporte elástico e inelástico de sistemas com dezenas de milhares de átomos com um grande número de defeitos posicionados aleatoriamente. O método combina cálculos de estrutura eletrônica via DFT com o formalismo NEGF para o transporte, onde as interações elétron-fônon são incluídas por meio de teoria de perturbação com relação à matriz de acoplamento elétron-fônon (Lowest Order Expansion). O método desenvolvido foi aplicado ao estudo de nanofitas de grafeno com impurezas hidroxílicas. Observou-se que, ao incluir a interação elétron-fônon, as propriedades de transporte sofrem mudanças significativas, indicando que estas interações podem influenciar nos efeitos de localização por desordem. [1] M. Büttiker. Phys. Rev. B 33(5), 30203026 (1986). [2] E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García e J. M. Soler. Phys. Stat. Sol. (b) 215, 809817 (1999). [3] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón e D. Sánchez- Portal. J. Phys. Cond. Mat. 14, 27452779 (2002). [4] A. R. Rocha, V. M. García-Suárez, S. W. Bailey, C. J. Lambert, J. Ferrer e S. Sanvito. Phys. Rev. B 73, 085414 (2006). [5] P. W. Anderson. Phys. Rev. 109, 1492 (1958). / With the fast improvement of experimental techniques over the past decades, the synthesis of nanoscale systems has become a reality. At this length scales, the interaction between electrons and ionic vibrations plays an important role in electronic transport, and may cause the loss of the electron\'s phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. In this work the electronic transport problem at nanoscale was addressed considering the electron-phonon interactions, resulting on the development of computational tools for realistic simulations of materials. The electronic transport was approached with the Non-Equilibrium Green\'s Function formalism, where electron-phonon interactions were addressed by different models. To take into account the interaction\'s effects, one needs in principle to include a self-energy scattering term in the system Hamiltonian. Nevertheless, the exact form of this self-energy is unknown and approximations are required. The first effect from electron-phonon interactions dealt was the loss of phase coherence, which was approached by the Büttiker\'s probes phenomenological model [1]. Two different implementations of this model were performed, the first in the standard form, where an elastic approximation is considered in order to compute the current, and the second by a new method without the elastic approximation. However, since the interaction self-energy used doesn\'t contains any information about the phonon\'s structure, this model only produces a broadening at the conducting channels, simulating just the effect of loss of phase coherence from the electrons due to their interactions with the phonons. In order to be able to include information about the phonon\'s structure, the computational code PhOnonS ITeratIVE VIBRATIONS was developed, for calculating the frequencies and vibrational modes of the materials and to compute the electron-phonon coupling matrix, from first principles methods. In the calculation of the electron-phonon coupling matrix, besides the code implementation some changes were performed at the SIESTA program [2,3] (a Density Functional Theory implementation). Another approach for the electron-phonon interactions consists of expanding the interaction self-energy perturbatively in Feynman diagrams until the first order, what is conventionally called the first Born approximation. This approximation, together with its self-consistent version, where a wider class of diagrams are regarded, have been incorporated into the SMEAGOL program [4], an ab initio electronic transport code based on the combination DFT-NEGF which uses the SIESTA code as a platform for electronic structure calculations. The implementations, together with many changes performed on SMEAGOL code, gave rise to the Inelastic SMEAGOL program for inelastic ab initio transport calculations. In this search for a more realistic description of electronic devices, another feature that should be taken into account is the fact that these devices most often can reach the 100 nm length scale with a large number of randomly distributed defects, which can lead to a fundamentally new transport regime, namely the Anderson localization regime [5]. In this work, the program Inelastic DISORDER was developed, which allows one to compute, by first principles, the elastic and inelastic transport properties from systems with tens of thousands of atoms with a large number of randomly positioned defects. The method combines electronic structure calculations via DFT with the NEGF formalism for transport, where the electron-phonon interactions are included with perturbation theory on the electron-phonon coupling matrix (Lowest Order Expansion). The developed method was applied to the study of graphene nanoribbons with joint attachment of hydroxyl impurities. It was observed that, by including the electron-phonon interaction, the transport properties experience significant changes, indicating that these interactions can influence the effects of localization by disorder. [1] M. Büttiker. Phys. Rev. B 33(5), 30203026 (1986). [2] E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler. Phys. Stat. Sol. (b) 215, 809817 (1999). [3] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez- Portal. J. Phys. Cond. Mat. 14, 27452779 (2002). [4] A. R. Rocha, V. M. García-Suárez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito. Phys. Rev. B 73, 085414 (2006). [5] P. W. Anderson. Phys. Rev. 109, 1492 (1958).

O emprego de polímeros conjugados e blendas como camada ativa de diodos emissores de luz ou células fotovoltaicas é foco de intenso desenvolvimento científico na atualidade. O desempenho eletro-ótico de tais dispositivos é fortemente dependente das características estruturais e eletrônicas dos componentes poliméricos ou moleculares, que são difíceis de serem quantificadas, demandando a integração de resultados experimentais e modelagem teórica. A desordem intrínseca desses materiais também dificulta a modelagem e a simulação, sendo necessário o emprego de diferentes e complementares métodos e técnicas de física computacional. O presente trabalho tem como objetivo o estudo, em nível atomístico, da correlação entre propriedades morfológicas e eletrônicas de filmes poliméricos com alta desordem de: I) poli-para-fenileno-vinileno (PPV); II) poli-3-hexil-tiofeno (P3HT) e sua blenda com fulereno (C60). Empregamos modelagem por Dinâmica Molecular Clássica dos sistemas desordenados em temperatura finita; implementamos para tal adaptações específicas no Campo de Forças Universal, baseadas em cálculos quânticos de primeiros princípios. Para obtermos a estrutura eletrônica de modelos selecionados utilizamos método de Hartree-Fock semiempírico. O sistema de PPV é estudado com respeito à variação das propriedades morfológicas ao longo do processo de deformação uniaxial. Estabelecemos correspondência entre os efeitos do estiramento e o surgimento de anisotropia no espectro de fotoluminescência observado experimentalmente. Para os sistemas de P3HT simulamos diferentes tipos de empacotamento, estudamos as propriedades morfológicas e calculamos os estados eletrônicos relevantes ao transporte de buracos pelo polímero. Vemos como majoritária a ocorrência de estados com comprimento conjugado de quatro e cinco meros; além disso, com a desordem estrutural os níveis eletrônicos localizados passam a exibir grande proximidade em energia, com pouca relação ao comprimento de conjugação. Isso resulta no surgimento de uma Densidade de Estados gaussiana com largura de aproximadamente 100meV que se mostra independente das diferenças morfológicas entre os modelos simulados. / The use of organic conjugated polymers and blends as active layers of light emitting diodes and photovoltaic cells has been the focus of intense scientific development in recent years. The electro-optical performance of such devices depends strongly on the structural and electronic properties of the polymeric or molecular components, and is of difficult characterization, demanding integration of experimental results and theoretical modeling. A complicating factor to the theoretical modeling is the intrinsic disorder in these materials, which demands the use of different and complementary techniques and methods of computational physics. The goal of the present work is to study at the atomistic level the correlation between morphological and electronic properties of highly disordered films of: I) poly-para-phenylene-vinylene (PPV); II) poly-3-hexyl-thiophene (P3HT) and blends with fullerenes (C60). We applied Classical Molecular Dynamics to model the disordered systems at finite temperature employing the well-known Universal Force Field, to which we implemented specific corrections based on first-principles quantum calculations. For selected models we calculated the electronic structure through semiempirical Hartree-Fock. The PPV system was studied focusing on the effect of uniaxial stretching on morphological properties. We have established a connection between morphology effects and the anisotropy of light emission detected experimentally. For P3HT systems we simulated different packing systems and studied morphological properties, and the electronic structure of the localized states relevant to hole transport in the polymer film. We found higher occurrence of 4- and 5-mer long conjugated electronic states. Moreover, the structural disorder affects the electronic levels, reducing the energy separation of conjugated segments of different lengths. This makes possible the occurrence of a gaussian Density of States of approximately 100meV width, regardless of the different morphological signatures of the different simulated models.

Nanofios são estruturas em forma de fio com diâmetros da ordem de nanômetros. Estas estruturas têm sido bastante estudadas ultimamente, pois prometem aplicações tecnológicas na área de eletrônica e sensores. Neste trabalho, foram estudados nanofios finos de oxido de magnésio (MgO) com diâmetros de até 2 nm, utilizando cálculos ab-initio baseados na Teoria do Funcional da Densidade com uma base de ondas planas. No total foram estudados 12 fios, com diferentes tamanhos e formas. Entre os resultados obtidos, leis de escala são propostas para relacionar as propriedades dos nanofios com o inverso de seus perímetros. Além disso, verificamos que o módulo de elasticidade (ou módulo de Young) dos nanofios é muito maior que o do material sólido. Também construímos um modelo que relaciona a estabilidade dos nanofios com o número de vizinhos de cada átomo. / Nanowires are structures in the shape of wires with diameters on the order of nanometers. These structures have been widely studied recently, as they are promising candidates for technological applications in electronic components and sensors. In this work, we have studied very thin magnesium oxide (MgO) nanowires with diameters below 2 nm through Density Functional Theory-based ab-initio calculations with a plane wave basis set. A total of 12 nanowires of different sizes and shapes was studied. Among the obtained results, we have described scaling laws that relate the nanowire properties to the inverse of the wire perimeter. Moreover, we have found that the nanowires elasticity modulus (or Young modulus) is much larger than that of the solid material. We have also built a model that relates the stability of these nanowires to the number of neighbors of each atom.

Nos últimos anos, uma míriade de modelos de propagação de opinião foram propostos, motivados pelo interesse crescente dos físicos por problemas interdisciplinares tanto em sociologia, quanto em economia e biologia. Um dos objetivos desse trabalho é unificar alguns desses modelos em uma mesma formulação. Para isso, generalizamos a noção de confiança limitada para o que chamamos de regras de confiança, que podem ser interpretadas como a introdução de viéses ou preconceitos nas interações de agentes com opiniões distintas. Munidos dessa formulação, nos propusemos a estudar como modelos que promovem localmente conformidade (o que está de acordo com experimentos para grupos pequenos conduzidos por psicólogos), poderiam gerar diversidade globalmente (explicando a persistência de pontos de vista distintos em sociedades, por exemplo). Nós estudamos o campo médio do modelo do votante e de variantes do modelo Sznajd. Aplicando ferramentas de sistemas dinâmicos, conseguimos resolver analiticamente o comportamento qualitativo dos modelos na ausência de ruído e desenvolvemos uma teoria de perturbação para o modelo Sznajd com ruído infinitesimal, que nos forneceu um retrato parcial do comportamento na presença de ruído. Na ausência de ruído, chegamos a conclusão que o modelo do votante se comporta de maneira completamente diferente, enquanto que os outros modelos tem essencialmente o mesmo comportamento. Também fizemos simulações em redes Barabási-Albert e Watts-Strogatz para os modelos votante e Sznajd e, em colaboração com o grupo de pesquisa do Institute for Complex Systems and Mathematical Biology da Universidade de Aberdeen, estudamos um modelo de biodiversidade que pode ser encarado como uma variante do modelo do votante em uma rede quadrada. As nossas conclusões apontam que os resultados de campo médio podem ser compreendidos através de conexões com teoria de grafos e que os diversos modelos simulados se comportam em um certo sentido da mesma maneira, reforçando a idéia de universalidade entre eles (na verdade é essencial que existam aspectos universais no comportamento humano para que a modelagem de sistemas sociais seja factível, dadas as dificuldades óbvias de se construir um modelo realista para uma pessoa ou uma sociedade). Grosso modo, em todos os sistemas estudados, a coexistência ou não de pontos de vista diferentes parece depender mais crucialmente da rede e do tipo de regra de confiança, do que de outros detalhes específicos do modelo. / In the recent years, a great number of opinion propagation models were proposed, motivated by the increasing interest among physicists in interdisciplinary problems, not only in sociology, but also in economics and biology. One of the goals of this work is to unify some of these models under a same formulation. In order to do that, we generalized the notion of bounded confidence to what we called confidence rules, that can be interpreted as the introduction of biases and prejudices in the interactions among agents holding differing points of view. Using this formulation, we decided to study how models that locally breed conformity (what is in accordance with experiments conducted by psichologists for small groups) could sustain diversity globally (explaining the persistence of different points of view in societies, for example). We studied the mean field version of the voter model and of variants of the Sznajd model. We used dynamical systems techniques and were able to solve analytically the qualitative behaviour of the models in the absence of noise and developed a perturbation theory for the Sznajd model with infinitesimal noise, that yielded a partial picture of the behaviour with noise. In the absence of noise, we found that the voter model has a completely different behaviour, while the other models have essentially the same behaviour. We also did simulations in Barabási-Albert and Watts-Strogatz networks for the voter and the Sznajd models and we collaborated with the research group of the Institute for Complex Systems and Mathematical Biology from the University of Aberdeen, studying a biodiversity model that can be seen as a modification of the voter model in a square lattice. Our conclusions point that the mean field results can be understood through connections with graph theory problems and that the different models that were simulated, in some sense, have the same behaviour, reinforcing the idea of universality for these models (due to the obvious difficulties in modelling human beings in a reliable and realistic way, some degree of universality in human behaviour is actually essential, in order for social modelling to be feasible). Roughly speaking, in all the systems that were studied, the coexistence or not of differing opinions, seems to depend more strongly on the network and on the type of confidence rule used, than in other specific details of the model.

Quantum Monte Carlo (QMC) methods are a class of stochastic techniques that can be used to compute the properties of electronic systems accurately from first principles. This thesis is mainly concerned with the development of trial wave functions for QMC. An extension of the backflow transformation to inhomogeneous electronic systems is presented and applied to atoms, molecules and extended systems. The backflow transformation I have developed typically retrieves an additional 50% of the remaining correlation energy at the variational Monte Carlo level, and 30% at the diffusion Monte Carlo level; the number of parameters required to achieve a given fraction of the correlation energy does not appear to increase with system size. The expense incurred by the use of backflow transformations is investigated, and it is found to scale favourably with system size. Additionally, I propose a single wave function form for studying the electron-hole system which includes pairing effects and is capable of describing all of the relevant phases of this system. The effectiveness of this general wave function is demonstrated by applying it to a particular transition between two phases of the symmetric electron-hole bilayer, and it is found that using a single wave function form gives a more accurate physical description of the system than using a different wave function to describe each phase. Both of these developments are new, and they provide a powerful set of tools for designing accurate wave functions. Backflow transformations are particularly important for systems with repulsive interactions, while pairing wave functions are important for attractive interactions. It is possible to combine backflow and pairing to further increase the accuracy of the wave function. The wave function technology that I have developed should therefore be useful across a very wide range of problems.

<div>Planetary rings are, and have been, a common feature throughout the solar system.</div><div>Rings have been observed orbiting each of the giant planets, several Trans-Neptunian Objects, and debris rings are thought to have orbited both Earth and Mars.</div><div>The bright, massive planetary rings orbiting Saturn have been observed for centuries, and the Cassini Mission has given researchers a recent and extensive closeup view of these rings.</div><div>The Saturn ring system has served as a natural laboratory for scientists to understand the dynamics of planetary ring systems, as well as their influence on satellites orbiting nearby.</div><div>Researchers have shown that planetary ring systems and nearby satellites can be tightly-coupled systems.</div><div><br></div><div>In this work, I discuss the physics which dominate the dynamical evolution of planetary ring systems, as well as the interactions with any nearby satellites.</div><div>Many of these dynamics have been incorporated into a one-dimensional mixed Eulerian-Lagrangian numerical model that I call "RING-MOONS," to simulate the long-term evolution of tightly coupled satellite-ring systems.</div><div>In developing RING-MOONS, I have discovered that there are three evolution regimes for tightly-coupled satellite-ring systems which I designate as the "Boomerang," "Torque-Dependent," and "Slingshot" regimes.</div><div>Each regime may be defined using the rotation period of the primary body and the bulk density of the ring material.</div><div><br></div><div>The slow rotation period of Mars places it in the Boomerang regime.</div><div>I hypothesize that a giant impact with Mars ejected material into orbit, forming a debris ring around the planet.</div><div>Using RING-MOONS, I demonstrate how Lindblad torques cause satellites which form at the edge of the ring to initially migrate away from the ring, but over time as the mass of the ring decreases, tidal torques always cause the satellites to migrate inwards.</div><div>Assuming the satellites rapidly tidally disrupt upon migrating to the rigid Roche limit, a new ring is formed.</div><div>I show that debris material cycles between orbiting Mars as a planetary ring, or as discrete satellites, and that Phobos may be a product of a repeated satellite-ring cycle.</div><div>Uranus, which has a faster rotation rate falls within the Torque-Dependent regime.</div><div>Hypothesizing that a massive ring once orbited Uranus, I use RING-MOONS to demonstrate how the satellite Miranda may have formed from such a ring, and migrated outwards to its current orbit, but that any other satellites would have migrated inwards overtime.</div><div><br></div><div>Lastly, I examine Trans-Neptunian Objects (TNOs) in binary systems.</div><div>Tidal torques exerted on each body can decrease the mutual semi-major axis of the system.</div><div>I outline the conditions for which a fully synchronous system may experience a complete decay of the mutual orbit due to tidal torques.</div><div>As the semi-major axis decreases, it is possible for the smaller of the two bodies to shed mass before coming into contact with the more massive to form a contact binary.</div><div>I hypothesize that Chariklo and Chiron are contact binaries that formed via the tidal collapse of a binary TNOs system, and demonstrate how mass shedding may have occurred to form the rings observed today.</div>

Neste trabalho estudamos as propriedades estruturais e eletrônicas de defeitos e impurezas de hidrogênio em MgO. As investigações foram efetuadas através de simulações computacionais baseadas em métodos de primeiros princípios dentro do formalismo da teoria do funcional da densidade e utilizando o método FPLAPW (Full Potential - Linearized Augmented Plane Wave), implementado no código computacional WIEN2k, dentro do esquema de supercelula, com relaxações iônicas tratadas de modo apropriado. Os defeitos estudados foram as vacâncias de oxigênio e de magnésio e as impurezas de hidrogênio foram simuladas em sitos substitucionais e intersticiais da rede do MgO. Em termos de configurações iônicas, a maioria dos centros de defeito ou de impureza apresentam pequenas relaxações do tipo respiratórias, mantendo a simetria local do sito, com exceção de dois dos centros estudados. O primeiro deles é a vacância de magnésio, no estado de carga neutro, que apresenta uma pequena distorção iônica trigonal. O segundo é a impureza intersticial de hidrogênio, no estado de carga positivo, que apresenta uma grande distorção local na rede, com a impureza se deslocando na direção de um dos dois átomos de oxigênio primeiros vizinhos. Nossos resultados para as energias de formação dos defeitos e impurezas nos permitiu avaliar a estabilidade dos centros, em função dos estados de carga, e prever as posicoes energeticas, no gap do material, dos estados de transicao. Para a impureza substitucional de hidrogenio no stio do oxigenio observamos que o centro no estado de carga positivo é o mais estável para qualquer valor do nível de Fermi, indicando que a impureza substitucional de hidrogênio, no sítio do oxigênio, apresenta caráter doador e o MgO pode ser caracterizado como um material tipo-n. Estas características também foram obtidas para as impurezas intersticiais de hidrogênio, mas nestes casos elas são dependentes da posição do nível de Fermi no gap do MgO. / In this work we report the results of the structural and electronic properties of defects and hydrogen impurities in MgO. The investigations were carried by computational simulations using ab initio methods, based on the density functional theory and the FP-LAPW (Full Potential - Linearized Augmented Plane Wave) method, as implemented in the WIEN2k code, considering the supercell approach and atomic relaxations. The studies comprise the oxygen and vacancies and substitutional and interstitial hydrogen impurities. Almost all defects and impurities keeps the crystalline local symmetry, showing breath mode relaxations. The magnesium vacancy, in the neutral charge state conguration, has a very small trigonal, while one of the hydrogen interstitial impurity, in the positive charge state conguration, has a very large local distortion, where the impurity moves toward one of the oxygen next neighbour atom. We have also investigated the energetic stability of these defects, evaluating the transition states related to each defect center. We nd that the substitutional hydrogen impurity in the oxygen site, in the positive charge state conguration, is the most stable one, independent of the Fermi level energy, showing a donor behaviour. Therefore, this impurity can lead to an n-type MgO material. Those characteristics were also observed for the interstitial hydrogen impurities investigated here, but in those cases the donor behaviour are Fermi level dependent.