In the mid-1920s, the great Albert Einstein proposed that at extremely low temperatures, a gas of bosonic particles will enter a new phase where a large fraction of them occupy the same quantum state. This state would bring many of the peculiar features of quantum mechanics, previously reserved for small samples consisting only of a few atoms or molecules, up to a macroscopic scale. This is what we today call a Bose-Einstein condensate. It would take physicists almost 70 years to realize Einstein's idea, but in 1995 this was finally achieved. The research on Bose-Einstein condensates has since taken many directions, one of the most exciting being to study their behavior when they are placed in optical lattices generated by laser beams. This has already produced a number of fascinating results, but it has also proven to be an ideal test-ground for predictions from certain nonlinear lattice models. Because on the other hand, nonlinear science, the study of generic nonlinear phenomena, has in the last half century grown out to a research field in its own right, influencing almost all areas of science and physics. Nonlinear localization is one of these phenomena, where localized structures, such as solitons and discrete breathers, can appear even in translationally invariant systems. Another one is the (in)famous chaos, where deterministic systems can be so sensitive to perturbations that they in practice become completely unpredictable. Related to this is the study of different types of instabilities; what their behavior are and how they arise. In this thesis we compare classical and quantum mechanical nonlinear lattice models which can be applied to BECs in optical lattices, and also examine how classical nonlinear concepts, such as localization, chaos and instabilities, can be transfered to the quantum world.

We discuss the appearance of quantum orders in the Hubbard model for interacting electrons, at half-filling. Such phases do not have local order parameters and need to be characterized by the quantum mechanical properties of their ground state. On one hand, we study the Mott transition from a metal to a spin liquid insulator in two dimensions, of potential relevance to some layered organic compounds. The correlation-driven transition occurs at fixed filling and involves fractionalization of the electron: upon entering the insulator, a Fermi surface of neutral spinons coupled to an internal gauge field emerges. We focus on the transport properties near the quantum critical point and find that the emergent gauge fluctuations play a key role in determining the universal scaling. Second, motivated by a class of three-dimensional transition metal oxides, the pyrochlore iridates, we study the interplay of non-trivial band topology and correlations. Building on the strong spin orbit coupling in these compounds, we construct a general microscopic Hubbard model and determine its mean-field phase diagram, which contains topological insulators, Weyl semimetals, axion insulators and various antiferromagnets. We also discuss the effects many-body correlations on theses phases. We close by examining a fractionalized topological insulator that combines the two main themes of the thesis: fractionalization and non-trivial band topology. Specifically, we study how the two-dimensional protected surface states of a topological Mott insulator interact with a three-dimensional emergent gauge field. Various correlation effects on observables are identified.

We discuss the appearance of quantum orders in the Hubbard model for interacting electrons, at half-filling. Such phases do not have local order parameters and need to be characterized by the quantum mechanical properties of their ground state. On one hand, we study the Mott transition from a metal to a spin liquid insulator in two dimensions, of potential relevance to some layered organic compounds. The correlation-driven transition occurs at fixed filling and involves fractionalization of the electron: upon entering the insulator, a Fermi surface of neutral spinons coupled to an internal gauge field emerges. We focus on the transport properties near the quantum critical point and find that the emergent gauge fluctuations play a key role in determining the universal scaling. Second, motivated by a class of three-dimensional transition metal oxides, the pyrochlore iridates, we study the interplay of non-trivial band topology and correlations. Building on the strong spin orbit coupling in these compounds, we construct a general microscopic Hubbard model and determine its mean-field phase diagram, which contains topological insulators, Weyl semimetals, axion insulators and various antiferromagnets. We also discuss the effects many-body correlations on theses phases. We close by examining a fractionalized topological insulator that combines the two main themes of the thesis: fractionalization and non-trivial band topology. Specifically, we study how the two-dimensional protected surface states of a topological Mott insulator interact with a three-dimensional emergent gauge field. Various correlation effects on observables are identified.

Made available in DSpace on 2016-12-12T20:15:51Z (GMT). No. of bitstreams: 1 Marsal Eduardo Bento.pdf: 1108751 bytes, checksum: c5c36b13c56d8d4fadcee9ddc5a9098e (MD5) Previous issue date: 2014-12-16 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / The development of Density Functional Theory (DFT) has been focused primarily on two main pillars: (1) the pursuit of more accurate exchange-correlation (XC) density functionals; (2) the feasibility of computational implementation when dealing with many-body systems. In this context, this work is aimed on using one-dimensional quantum systems as theoretical laboratories to investigate the implementation of orbital functionals (OFs) of density. By definition, OFs are those which depend only implicitly on the density, via an explicit formulation in terms of Kohn-Sham orbitals. Typical examples are the XC functionals arising from the Perdew-Zunger self-interaction correction (PZSIC). Formally, via Kohn-Sham equations, the implementation of OFs must be performed by means of the optimized effective potential method (OEP), which is known by requiring an excessive computational effort even when dealing with few electrons systems (N ̴ 10). Here, we proceed a systematical investigation aiming to simplify or avoid the OEP procedure, taking as reference the implementation of the PZSIC correction applied to one-dimensional Hubbard chains. / O desenvolvimento da Teoria do Funcional da Densidade (DFT) tem se concentrado, sobretudo, em dois pilares fundamentais: (1) a busca por funcionais de troca e correlação (XC) mais precisos; (2) a viabilidade de implementação computacional diante de sistemas com muitos elétrons. Nesse contexto, o objetivo principal deste trabalho consiste em utilizar sistemas quânticos unidimensionais, mais simples de serem tratados numericamente, como laboratórios teóricos para o desenvolvimento de alternativas de implementação numérica de funcionais orbitais (OFs) da densidade. Por definição, OFs são todos aqueles que dependem apenas implicitamente da densidade, via formulação explícita em termos dos orbitais Kohn-Sham. Exemplos típicos são os funcionais XC advindos da correção de auto-interação de Perdew e Zunger (PZSIC). Formalmente, via equações de Kohn-Sham, a implementação de OFs deve ser procedida por meio do método do potencial efetivo otimizado (OEP) que, no contexto computacional, é conhecido por se tornar demasiadamente custoso, inclusive para sistemas com poucos elétrons (N ̴ 10). Sendo assim, investigamos, de forma sistemática, alternativas de simplificar ou evitar o procedimento OEP, tomando como referência a implementação da correção PZSIC aplicada a cadeias de Hubbard unidimensionais.

Cold bosonic atoms trapped in optical lattices formed by standing wave interference patterns of multiple laser beams constitute excellent emulators of models of strongly correlated quantum systems of bosons. In this thesis, we develop and deploy strong-coupling expansion (i.e., an expansion in terms of the ratio of the inter-site hopping amplitude of the bosons to the strength of their interactions) techniques for studying the properties of three different instances of such systems. In the first instance, we have used strong coupling expansion techniques to calculate the density pro le for bosonic atoms trapped in an optical lattice with an overall harmonic trap at finite temperatures and large on site interaction in the presence of super fluid regions. Our results match well with quantum Monte Carlo simulations at finite temperature. We present calculations for the entropy per particle as a function of temperature which can be used to calibrate the temperature in experiments. Our calculations for the scaled density in the vacuum-to-super fluid transition agree well with the experimental data for appropriate temperatures. We also discuss issues connected with the demonstration of universal quantum critical scaling in the experiments. Experimental realizations of “atomtronic" Josephson junctions have recently been created in annular traps in relative rotation with respect to potential barriers that generate the weak links. If these devices are additionally subjected to optical lattice potentials, then they can incorporate strong-coupling Mott physics within the design, which can modify the behaviour and can allow for interesting new configurations of system generated barriers and of super fluid ow patterns. we have examined theoretically the behavior of a Bose super fluid in an optical lattice in the presence of an annular trap and a barrier across the annular region which acts as a Josephson junction. As the fluid is rotated relative to the barrier, it generates circulating super-currents until, at larger speeds of rotation, it develops phase slips which are typically accompanied by vortices. We use a finite temperature strong-coupling expansion about the mean- held solution of the Bose Hubbard model to calculate various properties of the device. In addition, we discuss some of the rich behavior that can result when there are Mott regions within the system. Rubidium-Cesium dipolar molecule formation through Feshbach resonance is an area of great current interest, for, the dipolar molecules, once formed, interact via v long range dipolar forces, leading to possibilities of novel phases. Experimentalists currently make such systems mostly using trial and error, and the resulting efficiencies for molecule formation tend to be low. With a goal to assist cold-atom experimentalists to achieve higher e ciencies of molecule formation, we have estimated the trap parameters for Rb and Cs atoms in a 3D optical lattice required to create single occupancy per site Mott phase for both the species in the same regions of the trap. We thus identify the ne tuning of the external magnetic held near Rb-Cs Feshbach resonance required to achieve highest probability for creating single Rb-Cs Feshbach molecules in the system. We have used the Falicov-Kimball model to describe the relevant system and strong-coupling expansions about the mean- held solution to calculate the density pro les for both species and efficiency for molecule formation, determined by overlapping regions of single occupancy for both Rb and Cs, up to second order in the expansion. We also calculate the entropy per particle which serves as an estimation of the temperature in the experimental system

In the present work the Roth s two-pole approximation (Phys. Rev. 184, 451 (1969)) has been used to investigate the role of d− p hybridization in the normal and superconducting states of an extended d− p Hubbard model. Superconductivity with singlet dx2−y2 -wave pairing is treated by following Beenen and Edwards formalism (Phys. Rev. B 52, 13636 (1995)). In the first part of this work, the effects of the hybridization on the superconductivity, in the hole-doped regime, have been studied treating Roth s band shift within two different approximations. In the first one, the band shift has been calculated in the limit U →¥ (U is the Coulomb interaction), with zero temperature and without consider the superconducting effects. These regards, are restrict to the band shift. In the other parts of the problem, U, the temperature and the superconducting effects have been considered finites. In the second approximation, the Coulomb interaction, the temperature and the superconductivity have been considered in the calculation of some relevant correlation functions present in the Roth s band shift. The obtained results show that the hybridization acts in the sense of to suppresses the superconductivity. Also, it has been verified that the first approximation overstimates the effects of the hybridization on the superconductivity. In the second part of these work, hoppings to second-nearest-neighbors have been included in the model with the purpose of reproduces adequately the asymetries (mainly those related with the Fermi surface, band structure and phase diagram) between the hole- and electron-doped systems. Particularly, it is shown that the crossover from hole-like to electronlike Fermi surface is deeply affected by the d − p hybridization in the hole doping case. It has been verified that the effect of the hybridization is most pronounced around the saddle-points, where the superconducting gap is maximum in the particular case of dx2−y2 -wave symmetry. As a consequence, the critical temperature Tc is directly affected by the hibridization. Moreover, the obtained results suggest that in the hole doped regime, the hybridization may act on the transport properties of the system due to the sign changes of the Hall coefficient when the crossover of the Fermi surface occurs. In the electron doped case, the crossover in the Fermi surface is not verified. Nevertheless, as the hybridization suppresses the density of states near the Fermi level, the superconductivity is affected. The topology of the Fermi surface in the hole and electron doping regime agree with recent experimental ARPES results for La2−xSrxCuO4 (hole doping) and Nd2−xCexCuO4 (electron doping). / Neste trabalho, foi usada a aproximação de dois-pólos proposta por L. Roth (Phys. Rev. 184, 451 (1969)), para investigar os efeitos da hibridização no estado normal e no estado supercondutor de um modelo de Hubbard d − p. Para tratar supercondutividade com simetria dx2−y2 , usou-se o procedimento de fatorização proposto por Beenen e Edwards (Phys. Rev. B 52, 13636 (1995)). Na primeira parte do trabalho, os efeitos da hibridização sobre a upercondutividade, foram investigados considerando-se duas aproximações diferentes para calcular o deslocamento de banda. O deslocamento de banda surge quando tratamos as equações de movimento das funções de Green através do método de L. Roth. Na primeira aproximação o deslocamento foi calculado para U →¥ (U ´e a interação coulombiana), temperatura igual a zero, e sem incluir os efeitos da supercondutividade. É importante destacar que essas considerações foram feitas apenas no deslocamento, as outras partes do problema foram tratadas considerando finitas, as quantidades citadas acima. Na segunda aproximação, o deslocamento de banda foi estudado incluíndo-se os efeitos de U, da temperatura e da supercondutividade. Nos dois casos observou-se que a hibridização atua no sentido de suprimir a supercondutividade. Verificou-se também que na primeira aproximação considerada no cálculo do deslocamento de banda, os efeitos da hibridização sobre a supercondutividade, são superestimados. Isso ocorre porque certas funções correlação presentes no deslocamento de banda desaparecem no limite U →¥. Na segunda parte deste trabalho, incluiu-se no modelo, um termo de salto ( hopping ) para os segundos vizinhos de um sítio i. Esse termo foi ncluído com o objetivo de reproduzir adequadamente as assimetrias entre o regime de dopagem por buracos e o regime de dopagem por elétrons. No caso particular de dopagem por buracos, observou-se que a mudança na natureza da superfície de Fermi de buraco para elétron, profundamente afetada pela hibridização. Além disso, verificou-se que o efeito da hibridização ´e mais intenso nas regiões dos pontos de sela, nas quais o gap supercondutor ´e máximo devido à simetria dx2−y2 . Com isso, a temperatura crítica de transiçãoo (Tc) do estado normal para o estado supercondutor, também é afetada pela hibridização. Os resultados sugerem também, que no caso de dopagem por buracos, a hibridização interfere no valor de dopagem em que ocorre a mudança no sinal do coeficiente Hall, portanto deve afetar também as propriedades de transportes do sistema. No caso de dopagem por elétrons, não foi verificado nenhuma mudança na natureza da superf´ıcie de Fermi. No entanto, como a hibridização aumenta a largura das bandas e dimimui a densidade de estados no nível de Fermi, neste caso a supercondutividade também é afetada. A topologia da superfície de Fermi nos regimes de dopagen por buracos e por elétrons concorda bem com resultados experimentais de ARPES obtidos recentemente para o composto La2−xSrxCuO4 (dopado por buracos) e para o composto Nd2−xCexCuO4 (dopado por elétrons).

Submitted by Simone Souza (simonecgsouza@hotmail.com) on 2018-04-20T14:10:44Z No. of bitstreams: 1 DISS_2014_Raffael Chaves Juliano.pdf: 3302347 bytes, checksum: 174e8e990733d7d4d8b7abe09ac51a92 (MD5) / Approved for entry into archive by Jordan (jordanbiblio@gmail.com) on 2018-05-14T16:24:18Z (GMT) No. of bitstreams: 1 DISS_2014_Raffael Chaves Juliano.pdf: 3302347 bytes, checksum: 174e8e990733d7d4d8b7abe09ac51a92 (MD5) / Made available in DSpace on 2018-05-14T16:24:18Z (GMT). No. of bitstreams: 1 DISS_2014_Raffael Chaves Juliano.pdf: 3302347 bytes, checksum: 174e8e990733d7d4d8b7abe09ac51a92 (MD5) Previous issue date: 2014-11-28 / CAPES / Compostos de metais de transição, como o dióxido de vanadio (VO2), podem apresentar,em determinadas condições, a transição metal-isolante. No VO2, essa transição é acompanhada por uma transformação na sua estrutura cristalina, através da dimerização de átomos de vanadio presentes em sítios distintos. é dessa ligação entre dois sítios que emerge a ideia do dímero de Mott. Neste trabalho, utilizando o método da diagonalização exata, estudamos o modelo de Hubbard em sua versão estendida aplicado ao dimero de Mott, encontrando os seus autovalores e autovetores de energia. Variando os parâmetros do modelo, obtemos os resultados numéricos para os autovalores de energia do sistema. Realizamos ainda uma análise da ocupação eletrônica total e da compressibilidade de carga (densidade de estados) como função do potencial químico. No sentido de compreender melhor o sistema, estudamos o comportamento da dupla ocupação, da energia interna e do calor especifico como função da temperatura, da interação Colombiana local e não local. Além disso, diversas quantidades físicas (dupla ocupação, energia interna,calor especifico, entropia, magnetização e susceptibilidade magnética) do dímero de Mott foram calculadas analiticamente utilizando o método do ensemble canônico. / Compounds based on transition metals such as vanadium dioxide (VO2), present under certain conditions metal-insulator transitions. Regarding to VO2, this transition is accompanied by a change in its cristalline structure through dimerization of two vanadium atoms on di erent sites. Here, it is this bound state between two vanadium atoms that emerges the idea of a Mott's dimer. In this work, using exact diagonalization, we study the Hubbard model in its extended version exploring the physics of Mott's dimer. We obtain explicitly all eigenvalues and eigenvectors of this model. Varying the model parameters, we explore the energy dependence of all eigenvalues of the system. We also performed an analysis of the total electron occupation and the charge compressibility (density of states) as a function of chemical potential. In order to better understand the physical properties of a two-site Hubbard model, we study the behavior of the double occupancy, the total energy and the speci c heat as a function of temperature and the Coulomb interaction parameters. Moreover, various physical quantities (double occupancy, internal energy, speci c heat, entropy, magnetization and magnetic susceptibility) of dimer's Mott were calculated analytically using the method of the canonical ensemble.

Neste trabalho mostramos que uma grande variedade de modelos exatamente solúveis através do ansatz de Bethe coordenadas podem também ser resolvidos através de um ansatz do produto matricial. Estes modelos são descritos no caso unidimensional por cadeias quânticas, e por matrizes de transferência no caso de sistemas clássicos bi-dimensionais. Diferentemente do ansatz de Bethe, em que as auto-funções do modelo são escritas como uma combinação de ondas planas, no nosso ansatz do produto matricial elas são dadas por produtos de matrizes, onde as matrizes obedecem a uma álgebra associativa apropriada. Estas relações algébricas são obtidas impondo-se que as auto-funções escritas em termos do ansatz satisfaçam à equação de auto-valor do operador Hamiltoniano ou da matriz de transferência. A consistência das relações de comutatividade entre os elementos da álgebra implicam na exata integrabilidade do modelo. Além disso, o ansatz que propomos permite uma formulação simples e unificada para vários Hamiltonianos quânticos exatamente solúveis. Apresentamos nesta tese a formulação do nosso ansatz do produto matricial para uma grande família de redes quânticas, como os modelos anisotrópico de Heisenberg, Fateev-Zamolodchikov, Izergin-Korepin, Sutherland, t-J, Hubbard etc. Mais ainda, formulamos nosso ansatz para processos estocásticos de partículas com tamanhos e classes diferentes difundindo assimetricamente na rede. Por fim, com o objetivo de dar suporte a nossa conjectura de que todos os modelos exatamente solúveis através do ansatz de Bethe coordenadas, associados a Hamiltonianos quânticos unidimensionais ou matrizes de transferência bidimensionais, também podem ser resolvidos através de um ansatz do produto matricial, apresentamos a formulação do nosso ansatz para a matriz de transferência do modelo de seis-vértices com condição de contorno toroidal / In this work we show that a large family of exactly solved models through the coordinate Bethe ansatz can also be solved through a matrix product ansatz. The models are described in the one dimensional case by quantum Hamiltonians, and by transfer matrices in the case of two dimensional classical models. Differently from the Bethe ansatz, where the model\'s eigenfunctions are described by a plane wave combination, in our matrix product ansatz they are given by a matrix product, where the matrices obey a suitable associative algebra. Theses algebraic relations are obtained by imposing that the eigenfunctions described in terms of the ansatz satisfy the eigenvalue equation for the associated Hamiltonian or transfer matrix. The consistency of the commutativity relations among the elements of the algebra implies the exact integrability of the model. Furthermore, the matrix product ansatz we propose allows an unified and simple formulation for the solution of several exact integrable quantum Hamiltonians. We present on this thesis the formulation of our matrix product ansatz for a huge family of quantum chains such as the anisotropic Heisenberg model, Fateev-Zarnolodchikov model, Izergin-Korepin model, Sutherland model, t- J model, Hubbard model, etc. Moreover, we formulated our ansatz for stochastic process of particles with different sizes and classes diffusing asymmetrically on the lattice. Finally, in order to support our conjecture that all exactly solved models through the coordinate Bethe ansatz, associated to unidimensional quantum Hamiltonians or two-dimensional transfer matrices, can also be solved through a matrix product ansatz, we present the formulation of our ansatz, for the transfer matrix of the six-vertex model with toroidal boundary condition

Nesta dissertação estudaremos sistemas de bósons ultrafrios armadilhados em uma rede ótica quadrada bidimensional sem levar em consideração o confinamento harmônico. A dinâmica desses sistemas é bem descrita pelo modelo de Bose-Hubbard, que prevê uma transição de fase quântica de um superfluido para um isolante de Mott a temperaturas baixas, e pode ser induzida variando a profundidade do potencial da rede ótica. Apresentaremos o diagrama de fases dessa transição construído a partir de uma aproximação de campo médio e também com um cálculo numérico usando um algoritmo de Monte Carlo Quântico, denominado algoritmo Worm. Encontramos o ponto crítico para o primeiro lobo de Mott em ambos os casos, concordando com trabalhos anteriores. / This work study the two-dimensional ultracold bosonic atoms loaded in a square optical lattice, without harmonic confinement. The dynamics of this system is described by the Bose-Hubbard model, which predicts a quantum phase transition from a superfluid to a Mott-insulator at low temperatures that can be induced by varying the depth of the optical potential. We present here the phase diagram of this transition built from a mean field approach and from a numerical calculation using a Quantum Monte Carlo algorithm, namely the Worm algorithm. We found the critical transition point for the first Mott lobe in both cases, in agreement with the standard literature.

Conselho Nacional de Desenvolvimento Científico e Tecnológico / The specific heat and the condensation energy of a two-dimensional Hubbard model, suitable to discuss high Tc superconductors (HTSTC), is studied taking into account hopping to first (t) and second (t2) nearest neighbors. Results for the Hubbard model show that the specific heat as a function of the temperature C(T) presents a two peaks structure (DUFFY; MOREO, 1997). The low temperature peak has been associated with spin fluctuation while the high temperature peak is related to charge fluctuation. Experimental results for the specific heat of HTSC s (LORAM et al., 2001), for instance, the YBCO and LSCO, indicate a close relation between the pseudogap and the specific heat. In the present work, we investigate the specific heat by the Green s function method within the n-pole approximation proposed by L. Roth (ROTH, 1969). The specific heat is calculated on the pseudogap and on the superconducting regions. Superconductivity with dx2−y2- wave pairing is considered following the procedure proposed by Beenen and Edwards (BEENEN; EDWARDS, 1995). The analytical expressions for the specific heat and for the condensation energy have been obtained following the formalism presented in reference (KISHORE; JOSHI, 1971). In the present scenario, the pseudogap emerges when the antiferromagnetic (AF) fluctuations (present in the Roth s band shift) become strongly sufficient to push down the region of the nodal point (π,π) on the renormalized quasi-particle bands. We observed that above a given total occupation nT , the specific heat decreases signaling the pseudogap presence. The effects of the antiferromagnetic fluctuations on the condensation energy and on superconductivity are also investigated.x / No presente trabalho estuda-se o calor específico de um modelo de Hubbard considerado adequado para discutir supercondutores de altas temperaturas. Resultados para o modelo de Hubbard mostram que o calor específico em função da temperatura apresenta uma estrutura de dois picos (DUFFY; MOREO, 1997). O pico de baixa temperatura está associado às flutuações de spin, enquanto que o pico em alta temperatura está relacionado às flutuações de carga. Por outro lado, resultados experimentais do calor específico de supercondutores de altas temperaturas (LORAM et al., 2001), como por exemplo o Y BCO e o LSCO, indicam uma forte relação entre o calor específico e o pseudogap. Portanto, neste trabalho investiga-se a relação entre o pseudogap e o calor específico de um modelo de Hubbard usando a técnica das funções de Green em conjunto com a aproximação de n-pólos proposta por L. Roth (ROTH, 1969). O calor específico é calculado na região do pseudogap e da supercondutividade. Considera-se supercondutividade com simetria de onda dx2 − y2 e o parâmetro de ordem supercondutor é obtido seguindo-se o procedimento de fatorização proposto por Beenen e Edwards (BEENEN; EDWARDS, 1995). A expressão analítica do calor específico é obtida seguindo o formalismo proposto na referência (KISHORE; JOSHI, 1971). No cenário adotado, o pseudogap emerge quando flutuações antiferromagnéticas, as quais estão relacionadas a correlações antiferromagnéticas (presentes no deslocamento de banda da Roth), tornam-se fortes o suficiente para puxar as bandas renormalizadas para energias abaixo do potencial químico no ponto (π,π). Observou-se que acima de uma certa ocupação, o salto no calor específico decresce sinalizando a abertura do pseudogap. Os efeitos das flutuações antiferromagnéticas sobre a energia de condensação e sobre a supercondutividade também são investigados.