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Investigamos os efeitos de tamanho e do potencial de confinamento finito V0 nas taxas de espalhamento de absorção e de emissão de elétrons interagindo com os fônons longitudinais ópticos (fônons LO) de um fio quântico cilíndrico de GaAs à temperatura ambiente. Calculamos as taxas de espalhamento inter e intra-sub-banda e a taxa de espalhamento total para uma temperatura de 300 K, pois nesta temperatura o mecanismo de espalhamento dominante em semicondutores do tipo III-V é aquele devido aos fônons LO. Qualitativamente a taxa de emissão intra-sub-banda neste sistema tem o mesmo comportamento da sua correspondente em estruturas 2D. Para a absorção encontramos uma mudança suave de comportamento da taxa de absorção intra-sub-banda quando o raio do fio é da ordem do diâmetro do polaron (ou seja, da ordem de 80 ANGSTROM). Para raios pequenos ela tem um comportamento similar ao do bulk, mas para raios maiores ela cresce até atingir um máximo e depois cai monotonicamente à medida que aumentamos a energia do portador. Vimos que, o tamanho do fio e o potencial de confinamento têm grande influência na taxa de espalhamento total. / We investigated the size effects and the effects of the finite confining potential V0 on the absorption and emission scattering rates of electron interacting with longitudinal optical (LO) phonons for a cylindrical GaAs quantum wire. We calculated the inter and intrasubband total scattering rate for a temperature of 300K, because in this temperature the dominant mechanism of scattering in semiconductors III-V is that due LO phonons. Qualitatively the intrasubband emission scattering rate in this system has the same behavior of the correspondent in 2D structures. For absorption we found a smooth change in the intrasubband absorption scattering rate behavior when the radius the wire is near the polaron diameter (ie, about 80 ANGSTROM). For small radius the scattering rate has a similar behavior as that of the bulk, but for large radius it increases until reach a maximum and after ir drops monotonicaly with increase of carrier energy. We found that the size effect and the confining potential have a large influence in the total scattering rate

Investigamos os efeitos de tamanho e do potencial de confinamento finito V0 nas taxas de espalhamento de absorção e de emissão de elétrons interagindo com os fônons longitudinais ópticos (fônons LO) de um fio quântico cilíndrico de GaAs à temperatura ambiente. Calculamos as taxas de espalhamento inter e intra-sub-banda e a taxa de espalhamento total para uma temperatura de 300 K, pois nesta temperatura o mecanismo de espalhamento dominante em semicondutores do tipo III-V é aquele devido aos fônons LO. Qualitativamente a taxa de emissão intra-sub-banda neste sistema tem o mesmo comportamento da sua correspondente em estruturas 2D. Para a absorção encontramos uma mudança suave de comportamento da taxa de absorção intra-sub-banda quando o raio do fio é da ordem do diâmetro do polaron (ou seja, da ordem de 80 ANGSTROM). Para raios pequenos ela tem um comportamento similar ao do bulk, mas para raios maiores ela cresce até atingir um máximo e depois cai monotonicamente à medida que aumentamos a energia do portador. Vimos que, o tamanho do fio e o potencial de confinamento têm grande influência na taxa de espalhamento total. / We investigated the size effects and the effects of the finite confining potential V0 on the absorption and emission scattering rates of electron interacting with longitudinal optical (LO) phonons for a cylindrical GaAs quantum wire. We calculated the inter and intrasubband total scattering rate for a temperature of 300K, because in this temperature the dominant mechanism of scattering in semiconductors III-V is that due LO phonons. Qualitatively the intrasubband emission scattering rate in this system has the same behavior of the correspondent in 2D structures. For absorption we found a smooth change in the intrasubband absorption scattering rate behavior when the radius the wire is near the polaron diameter (ie, about 80 ANGSTROM). For small radius the scattering rate has a similar behavior as that of the bulk, but for large radius it increases until reach a maximum and after ir drops monotonicaly with increase of carrier energy. We found that the size effect and the confining potential have a large influence in the total scattering rate

<p> A unified approach, employing effective phonon frequency distributions, is used to investigate effects of phonon anisotropy in the hcp metals.</p> <p> Phonon information is included by means of empirical force constant models, and pseudopotentials are used to describe the electron-ion interaction.</p> <p> Zinc and thallium superconducting gaps are determined as a function of position on the Fermi surface. The gap anisotropy is used to calculate thermodynamic properties.</p> <p> The normal state electron-phonon mass enhancement and the imaginary part of the electron self-energy are calculated as a function of temperature and Fermi surface position. Anisotropic transport scattering times are defined, calculated and used to obtain the polycrystalline and single crystal resistivities. Comparison is made with resistivities obtained by the variational approach.</p> / Thesis / Doctor of Philosophy (PhD)

A series of experimental results about unusual heating of carbon nanotubes by microwaves is analyzed in this dissertation. Two of vibration types, cantilever type (one end is fixed and the other one end is free), the second type is both ends are fixed, have been studied by other people. A third type of forced vibration of carbon nanotubes under an alternating electromagnetic field is examined in this paper. Heating of carbon nanotubes (CNTs) by microwaves is described in terms of nonlinear dynamics of a vibrating nanotube. Results from the model provide a way to understand several observations that have been made. It is shown that transverse vibrations of CNTs during microwave irradiation can be attributed to transverse parametric resonance, as occurs in the analysis of Melde's experiment on forced longitudinal vibrations of a stretched elastic string. For many kinds of carbon nanotubes (SWNT, DWNT, MWNT, ropes and strands) the resonant parameters are found to be located in an unstable region of the parameter space of Mathieu's equation. Third order wave equations are used to qualitatively describe the effects of phonon-phonon interactions and energy transfer from microwaves to CNTs. This result provides another way to input energy from microwaves to carbon nanotubes besides the usual Joule heating via electron-phonon interaction. This model appears to be the first to point out the role of nonlinear dynamics in the heating of CNTs by microwaves.

Over the past 20 years a great deal of progress has been made towards understanding the physics of the high-temperature (high-Tc) cuprate superconductors. Much of the low- energy physics of these materials appears to be captured by two-dimensional Hubbard or t-J models which have provided significant insight into a number of properties such as the pseudogap, antiferromagnetism and superconductivity itself. However, intrinsically planar models are unable to account for the large variations in Tc observed across materials nor do they capture the electron-phonon (el-ph) interaction, the importance of which a number of experimental probes now indicate. This thesis examines the el-ph interaction in cuprates using a combination of analytical and numerical techniques. Starting from the microscopic mechanism for coupling to in-plane and c-axis polarized oxygen phonons, the theory of el-ph coupling is presented. The el-ph self-energy is derived in the context of Migdal-Eliashberg theory and then applied to understanding the detailed temperature and doping dependence of the renormalizations observed by Angle-resolved photoemission spectroscopy. The qualitative signatures of el- boson coupling in the density of states of a d-wave superconductor are also examined on general grounds and a model calculation is presented for el-ph coupling signatures in the density of states. Following this, the theory is extended to include the effects of screening and the consequences of this theory are explored. Due to the quasi-2D nature of the cuprates, screening is found to anomalously enhance the el-ph contribution to d-wave pairing. This result is then considered in light of the material and doping dependence of Tc and a framework for understanding the materials variations in Tc is presented. From these studies, a detailed picture of the role of the el-ph interaction in the doped cuprates emerges where the interaction, working in conjunction with a dominant pairing interaction, provides much of the materials variations in Tc observed across the cuprate families. Turning towards numerical techniques, small cluster calculations are presented which examine the effects of a local oxygen dopant in an otherwise ideal Bi2Sr2CaCu2O8+δ crystal. Here, it is demonstrated that the dopant locally enhances electronic properties such as the antiferromagnetic exchange energy J via local el-ph coupling to planar local oxygen vibrations. Finally, in an effort to extend the scope of this work to the underdoped region of the phase diagram, an examination of the properties of the single-band Hubbard and Hubbard-Holstein model is carried out using Determinant Quantum Monte Carlo. Here focus is placed on the spectral properties of the model as well as the competition between the the antiferromagnetic and charge-density-wave orders. As with the small cluster calculations, a strong interplay between the magnetic and lattice properties is observed.

Over the past 20 years a great deal of progress has been made towards understanding the physics of the high-temperature (high-Tc) cuprate superconductors. Much of the low- energy physics of these materials appears to be captured by two-dimensional Hubbard or t-J models which have provided significant insight into a number of properties such as the pseudogap, antiferromagnetism and superconductivity itself. However, intrinsically planar models are unable to account for the large variations in Tc observed across materials nor do they capture the electron-phonon (el-ph) interaction, the importance of which a number of experimental probes now indicate. This thesis examines the el-ph interaction in cuprates using a combination of analytical and numerical techniques. Starting from the microscopic mechanism for coupling to in-plane and c-axis polarized oxygen phonons, the theory of el-ph coupling is presented. The el-ph self-energy is derived in the context of Migdal-Eliashberg theory and then applied to understanding the detailed temperature and doping dependence of the renormalizations observed by Angle-resolved photoemission spectroscopy. The qualitative signatures of el- boson coupling in the density of states of a d-wave superconductor are also examined on general grounds and a model calculation is presented for el-ph coupling signatures in the density of states. Following this, the theory is extended to include the effects of screening and the consequences of this theory are explored. Due to the quasi-2D nature of the cuprates, screening is found to anomalously enhance the el-ph contribution to d-wave pairing. This result is then considered in light of the material and doping dependence of Tc and a framework for understanding the materials variations in Tc is presented. From these studies, a detailed picture of the role of the el-ph interaction in the doped cuprates emerges where the interaction, working in conjunction with a dominant pairing interaction, provides much of the materials variations in Tc observed across the cuprate families. Turning towards numerical techniques, small cluster calculations are presented which examine the effects of a local oxygen dopant in an otherwise ideal Bi2Sr2CaCu2O8+δ crystal. Here, it is demonstrated that the dopant locally enhances electronic properties such as the antiferromagnetic exchange energy J via local el-ph coupling to planar local oxygen vibrations. Finally, in an effort to extend the scope of this work to the underdoped region of the phase diagram, an examination of the properties of the single-band Hubbard and Hubbard-Holstein model is carried out using Determinant Quantum Monte Carlo. Here focus is placed on the spectral properties of the model as well as the competition between the the antiferromagnetic and charge-density-wave orders. As with the small cluster calculations, a strong interplay between the magnetic and lattice properties is observed.

Les phonons contribuent à la diffusion inélastique résonante des rayons X (RIXS) du fait du couplage entre les degrés de liberté électronique et ceux du réseau. Contrairement à d'autres techniques sensibles aux interactions électron-phonon, la technique RIXS peut donner accès aux constantes de couplage dépendantes du moment. Des informations sur la dispersion de l'interaction électron-phonon sont très précieuses dans le contexte de la supraconductivité anisotrope conventionnelle et non conventionnelle.Nous avons considéré la contribution des phonons sur la diffusion RIXS d’un point de vue théorique. Contrairement aux études précédentes nous soulignons le rôle du couplage du réseau avec les trous de cœur. Notre modèle, avec les paramètres obtenus ab-initio, montre que même dans le cas d'un trou de coeur profond, la technique RIXS sonde le couplage exciton-phonon plutôt qu’un couplage direct électron-phonon.Cette différence conduit à des écarts quantitatifs et qualitatifs pour le couplage électron-phonon implicite par rapport à l'interprétation standard dans la littérature. Ainsi, notre objectif est de développer une approche rigoureuse pour quantifier le couplage électron-phonon dans le contexte des mesures de diffusion RIXS. La possibilité de reproduire avec précision les résultats expérimentaux à partir des calculs ab-initio, sans recourir à des paramètres ajustés, doit être considérée comme le test ultime d'une compréhension correcte de la contribution des phonons sur la diffusion RIXS.Nous commençons notre travail en considérant uniquement l’interaction trou de coeur-phonon dans le contexte de la spectroscopie par photoémission de rayons X. Nous combinons un calcul ab-initio de la fonction de réponse en espace réel avec des techniques de fonctions de Green à plusieurs corps pour reproduire les bandes latérales vibrationnelles dans les molécules SiX4 (X = H, F). L'approche que nous avons développée peut être appliquée aux matériaux cristallins.Nous examinons ensuite la contribution des phonons aux spectres d'absorption des rayons X. Contrairement aux excitations chargées générées par la photoémission par rayons X, l'absorption des rayons X crée une excitation neutre que nous approchons en tant que trou de cœur et électron excité. Nous résolvons d’abord la partie électronique du problème au niveau de l’équation de Bethe-Salpeter, puis nous habillons la quasi-particule excitonique à 2 particules résultante avec les interactions exciton-phonon en utilisant l’Ansatz des cumulants. La viabilité de cette méthode a été testée en calculant le seuil K XAS de la molécule N2 et le seuil K d’Oxygène de l’acétone. Les spectres vibrationnels obtenus concordent avec les résultats expérimentaux.Enfin, nous construisons une formulation hybride de la section transversale RIXS qui préserve la sommation explicite sur un petit nombre d'états finals, mais remplace la sommation sur les états intermédiaires, ce qui pourrait être extrêmement coûteux, par une fonction de Green. Nous avons obtenu un développement de la fonction de Green et dérivé des solutions analytiques exactes (dans la limite de non-recul) et approximatives. Le formalisme a de nouveau été testé sur le seuil K de l'acétone et est bien en accord avec l'expérience. En perspectives des travaux futurs, nous discutons de l’applicabilité de notre formalisme aux matériaux cristallins. / Phonons contribute to resonant inelastic X-ray scattering (RIXS) as a consequence of the coupling between electronic and lattice degrees of freedom. Unlike other techniques that are sensitive to electron-phonon interactions, RIXS can give access to momentum dependent coupling constants. Information about the dispersion of the electron-phonon interaction is highly desirable in the context of understanding anisotropic conventional and unconventional superconductivity.We considered the phonon contribution to RIXS from the theoretical point of view. In contrast to previous studies, we emphasize the role of the core-hole lattice coupling. Our model, with parameters obtained from first principles, shows that even in the case of a deep core-hole, RIXS probes exciton-phonon coupling rather than a direct electron-phonon coupling.This difference leads to quantitative and qualitative deviations from the interpretation of the implied electron-phonon coupling from the standard view expressed in the literature. Thus, our objective is to develop a rigorous approach to quantify electron-phonon coupling within the context of RIXS measurements. The ability to accurately reproduce experimental results from first-principles calculations, without recourse to adjustable parameters, should be viewed as the ultimate test of a proper understanding of the phonon contribution to RIXS.We start by considering only the core-hole--phonon interaction within the context of X-ray photoemission spectroscopy. We combine an ab initio calculation of the real-space response function with many-body Green's functions techniques to reproduce the vibrational side-bands in SiX4 (X=H, F) molecules. The approach we developed is suitable for application to crystalline materials.We next consider the phonon contribution to X-ray absorption spectra. Unlike the charged excitations generated by X-ray photoemission, X-ray absorption creates a neutral excitation that we approximate as a core-hole and an excited electron. We first solved the electronic part of the problem on the level of the Bethe-Salpeter equation and then dressed the resulting 2-particle excitonic quasiparticle with the exciton-phonon interactions using the cumulant ansatz. The viability of this methodology was tested by calculating the N K-edge XAS of the N2 molecule and the O K-edge of acetone. The resulting vibronic spectra agreed favorably with experimental results.Finally, we construct a hybrid formulation of the RIXS cross section that preserves explicit summation over a small number of final states, but replaces the summation over intermediate states, which might be enormously expensive, with a Green's function. We develop an expansion of the Green's function and derive both analytically exact (in the no-recoil limit) and approximate solutions. The formalism was again tested on the O K-edge of acetone and agrees well with the experiment. To provide an outlook towards future work, we discuss application of the developed formalism to crystalline materials.