84 research outputs found

    Numerical Approximate Methods for Solving Linear and Nonlinear Integral Equations

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    Integral equation has been one of the essential tools for various area of applied mathematics. In this work, we employed different numerical methods for solving both linear and nonlinear Fredholm integral equations. A goal is to categorize the selected methods and assess their accuracy and efficiency. We discuss challenges faced by researchers in this field, and we emphasize the importance of interdisciplinary effort for advancing the study on numerical methods for solving integral equations. Integral equations can be viewed as equations which are results of transformation of points in a given vector spaces of integrable functions by the use of certain specific integral operators to points in the same space. If, in particular, one is concerned with function spaces spanned by polynomials for which the kernel of the corresponding transforming integral operator is separable being comprised of polynomial functions only, then several approximate methods of solution of integral equations can be developed. This work, specially, deals with the development of different wavelet methods for solving integral and intgro-differential equations. Wavelets theory is a relatively new and emerging area in mathematical research. It has been applied in a wide range of engineering disciplines; particularly, wavelets are very successfully used in signal analysis for waveform representations and segmentations, time frequency analysis, and fast algorithms for easy implementation. Wavelets permit the accurate representation of a variety of functions and operators. Moreover, wavelets establish a connection with fast numerical algorithms. Wavelets can be separated into two distinct types, orthogonal and semi-orthogonal. The preliminary concept of integral equations and wavelets are first presented in Chapter 1. Classification of integral equations, construction of wavelets and multi-resolution analysis (MRA) have been briefly discussed and provided in this chapter. In Chapter 2, different wavelet methods are constructed and function approximation by these methods with convergence analysis have been presented. In Chapter 3, linear semi-orthogonal compactly supported B-spline wavelets together with their dual wavelets have been applied to approximate the solutions of Fredholm integral equations (both linear and nonlinear) of the second kind and their systems. Properties of these wavelets are first presented; these properties are then utilized to reduce the computation of integral equations to some algebraic equations. Convergence analysis of B-spline method has been discussed in this chapter. Again, in Chapter 4, system of nonlinear Fredholm integral equations have been solved by using hybrid Legendre Block-Pulse functions and xiii Bernstein collocation method. In Chapter 5, two practical problems arising from chemical phenomenon, have been modeled as Fredholm- Hammerstein integral equations and solved numerically by different numerical techniques. First, COSMO-RS model has been solved by Bernstein collocation method, Haar wavelet method and Sinc collocation method. Second, Hammerstein integral equation arising from chemical reactor theory has been solved by B-spline wavelet method. Comparison of results have been demonstrated through illustrative examples. In Chapter 6, Legendre wavelet method and Bernoulli wavelet method have been developed to solve system of integro-differential equations. Legendre wavelets along with their operational matrices are developed to approximate the solutions of system of nonlinear Volterra integro-differential equations. Also, nonlinear Volterra weakly singular integro-differential equations system has been solved by Bernoulli wavelet method. The properties of these wavelets are used to reduce the system of integral equations to a system of algebraic equations which can be solved numerically by Newton's method. Rigorous convergence analysis has been done for these wavelet methods. Illustrative examples have been included to demonstrate the validity and applicability of the proposed techniques. In Chapter 7, we have solved the second order Lane-Emden type singular differential equation. First, the second order differential equation is transformed into integro-differential equation and then solved by Legendre multi-wavelet method and Chebyshev wavelet method. Convergence of these wavelet methods have been discussed in this chapter. In Chapter 8, we have developed a efficient collocation technique called Legendre spectral collocation method to solve the Fredholm integro-differential-difference equations with variable coefficients and system of two nonlinear integro-differential equations which arise in biological model. The proposed method is based on the Gauss-Legendre points with the basis functions of Lagrange polynomials. The present method reduces this model to a system of nonlinear algebraic equations and again this algebraic system has been solved numerically by Newton's method. The study of fuzzy integral equations and fuzzy differential equations is an emerging area of research for many authors. In Chapter 9, we have proposed some numerical techniques for solving fuzzy integral equations and fuzzy integro-differential equations. Fundamentals of fuzzy calculus have been discussed in this chapter. Nonlinear fuzzy Hammerstein integral equation has been solved by Bernstein polynomials and Legendre wavelets, and then compared with homotopy analysis method. We have solved nonlinear fuzzy Hammerstein Volterra integral equations with constant delay by Bernoulli wavelet method and then compared with B-spline wavelet method. Finally, fuzzy integro-differential equation has been solved by Legendre wavelet method and compared with homotopy analysis method. In fuzzy case, we have applied two-dimensional numerical methods which are discussed in chapter 2. Convergence analysis and error estimate have been also provided for Bernoulli wavelet method. xiv The study of fractional calculus, fractional differential equations and fractional integral equations has a great importance in the field of science and engineering. Most of the physical phenomenon can be best modeled by using fractional calculus. Applications of fractional differential equations and fractional integral equations create a wide area of research for many researchers. This motivates to work on fractional integral equations, which results in the form of Chapter 10. First, the preliminary definitions and theorems of fractional calculus have been presented in this chapter. The nonlinear fractional mixed Volterra-Fredholm integro-differential equations along with mixed boundary conditions have been solved by Legendre wavelet method. A numerical scheme has been developed by using Petrov-Galerkin method where the trial and test functions are Legendre wavelets basis functions. Also, this method has been applied to solve fractional Volterra integro-differential equations. Uniqueness and existence of the problem have been discussed and the error estimate of the proposed method has been presented in this work. Sinc Galerkin method is developed to approximate the solution of fractional Volterra-Fredholm integro-differential equations with weakly singular kernels. The proposed method is based on the Sinc function approximation. Uniqueness and existence of the problem have been discussed and the error analysis of the proposed method have been presented in this chapte

    Embedding high-level quantum mechanical approaches within linear-scaling density functional theory

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    Advances in computational methods in recent decades have significantly expanded the range of problems in condensed matter physics that can be tackled from first principles. Linear-scaling density functional theory methods enable quantum mechanical calculations to be performed on systems containing tens of thousands of atoms, with modern approaches capable of reproducing the accuracy of plane wave DFT approaches. This opens up the possibility of treating highly complex molecular systems such as doped organic molecular crystals that require the dopant molecule to be contained within a large periodic structure. One example of such a system is pentacene in p-terphenyl, a system that finds use as a room-temperature maser. Understanding the maser mechanism requires both a highly accurate description of the pentacene molecule and a computationally efficient approach that can correctly capture the impact of the p-terphenyl host on the active pentacene subsystem. Quantum embedding allows an accurate but expensive hybrid functional to be embedded within a cheaper semi-local functional, for maximum combination of accuracy and efficiency in a DFT-in-DFT framework. In this dissertation we consider the implementation of embedded mean-field theory (EMFT) in the linear-scaling DFT software package ONETEP, enabling hybrid functionals to be used on selected subsystems within a cheaper DFT environment. This approach is validated for several types of molecular systems, including a crystalline structure containing several thousand atoms, demonstrating the potential of the EMFT approach when combined with linear-scaling and verifying the importance of using a large explicit host environment for accurate calculations.Open Acces

    Charge and heat transport in ionic conductors

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    Transport coefficients relate the off-equilibrium flow of locally conserved quantities, such as charge, energy, and momentum, to gradients of intensive thermodynamic variables in the linear regime. Despite their mathematical formalization dating back to the middle of the last century, when Green and Kubo developed linear response theory, some conceptual subtleties were only recently understood through the formulation of the gauge-invariance and convective-invariance principles. In a nutshell, these invariance principles suggest that transport coefficients are mostly independent of the microscopic definition of the densities and currents. In this thesis, we analyze the consequences of gauge and convective invariances on the charge and heat-transport properties of ionic conductors. The combination of gauge invariance with Thouless' theorem on charge quantization reconciles Faraday's picture of ionic charge transport---whereby each atom carries a well-defined integer charge---with a rigorous quantum-mechanical definition of atomic oxidation states. The latter are topological invariants depending on the paths traced by the coordinates of nuclei in the atomic configuration space. When some general topological conditions are relaxed, we show that oxidation states lose their meaning, and charge can be adiabatically transported across macroscopic distances without a net ionic displacement. This allows for a classification of the different regimes of ionic transport in terms of the topological properties of the electronic structure of the conducting material. Invariance principles also allow one to compute thermal conductivity in multicomponent materials such as ionic conductors through equilibrium molecular dynamics simulations. In particular, heat management is of paramount importance in solid-state electrolytes, solid materials relevant for the production of next-generation batteries, where ionic conduction is mediated by diffusing vacancies and defects. The aforementioned conceptual difficulties in the theory of thermal transport are the root cause of a lack of systematic exploration of such properties in solid-state electrolytes. We showcase the ability of the invariance principles to overcome these issues together with state-of-the-art data analysis techniques in the paradigmatic example of the Li-ion conductor Li3ClO. We provide a simple rationale to explain the temperature and vacancy-concentration dependence of its thermal conductivity, which can be interpreted as the result of the interplay of a crystalline component and a contribution from the effective disorder generated by ionic diffusion

    Gate-defined superconducting nanostructures in bilayer graphene weak links

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    State-of-the-art edge-connected graphene/hexagonal boron nitride van der Waals heterostructures provide low contact resistivity, high charge carrier mobilities as well as a large mean free path. In combination with their high device geometry flexibility they appear thus to be predestined for realizing high-quality tunable weak links in Josephson junctions, which can be readily implemented into superconducting circuits for quantum technological applications. However, designing gate-controlled nanostructures in monolayer graphene remains a serious challenge due to its lack of a band gap which hinders the confinement of charge carriers. The present thesis aims to address this shortcoming by establishing bilayer graphene as a suitable alternative. Unlike the single-layer relative, bilayer graphene offers the opportunity to open an electronic band gap by breaking the layer symmetry which is possible with the ease of exposing electric displacement fields across the two layers. In this regard, employing the combination of locally defined back and top gate architectures allows to design electrostatically induced nanostructures based on spatial band structure engineering. In this thesis, at first the realization of a gate-tunable charge carrier confinement is presented. The formation of the constriction is demonstrated by means of superconducting magneto-interferometry measurements. Building on the successfully induced electrostatic confinement and in combination with a more sophisticated double top gate structure, a fully operable quantum point contact is implemented within the bilayer graphene weak link. When the junction is measured in the normal state, quantized conductance is observed due to the formation of one-dimensional subbands. Though, unlike in other material systems we here explore the complexity of the degeneracy of spin, valley and unusual mini-valley quantum degrees of freedom. In final measurements, the quantum point contact is probed in the superconducting state. The measured critical current through the junction displays a discrete variation directly correlated to the quantized steps in the normal state conductance. These results pave the way towards the study of individual Andreev bound levels through this superconducting quantum point contact. In conclusion, the presented work demonstrates the implementation of electrostatically tunable superconducting nanostructures in bilayer graphene weak links which serves as a platform for the design of more complex electronic circuits

    Quantitative off-axis Electron Holography and (multi-)ferroic interfaces

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    A particularly interesting class of modern materials is ferroic ceramics. Their characteristic order parameter is a result of quantum chemistry taking place on a sub-Å length scale and long-range couplings, e.g. mediated by electrostatic or stress fields. Furthermore, the particular subclass of multiferroics possesses more than one order parameter and exhibits an intriguing coupling between them, which is interesting both from the fundamental physics point of view as well as from a technological vantage point. While on a more fundamental level it is desirable to elucidate the physical details of the coupling mechanism, this knowledge could subsequently lead to new and technologically interesting multiferroic materials, which overcome their current drawback that only one of the multiple order parameters is appreciably large while the others stay small. Due to the short and long range nature of the driving forces, one challenge for thoroughly understanding ferroic ceramics is the characterization of material properties within a large interval of length scales from several tens of µm to sub-Å. To that end, it is useful to exploit that all order parameters can be described as macroscopic fields, e.g. electric polarization or strain, which, in turn, can be either directly or indirectly probed with an electron beam such as used in Transmission Electron Microscopy (TEM). Consequently, TEM is excellently suited for investigating ferroic materials, i.e., state-of-the-art instruments facilitate aberration corrected imaging within a large magnification interval covering the length scales of interest, in particular the atomic regime. A general drawback of conventional TEM techniques is the loss of phase information originally contained in the scattered electron wave introduced by recording only the electron density. Electron Holography is an advanced TEM technique that facilitates the complete evaluation of the complex electron wave, which, in combination with the manifold possibilities of TEM, provides rather straightforward access to static electromagnetic fields within the ceramic. Nevertheless, quantification of order parameters such as the electric polarization or minute details in electromagnetic fields still require to correlate the experimentally gained observations to physical models, which combine the details of the microscopic imaging process, the electron-specimen scattering, and solid state physics of the specimen. The goal of this work is to investigate and advance the limits of Electron Holography as a truly quantitative TEM technique and apply the findings in, e.g., the investigation of ferroic ceramics. In the light of the previously mentioned difficulties, the problem has to be tackled from different directions: Firstly, the whole holographic imaging process is reviewed and extended, if necessary, in order to provide quantitative measures for systematic and statistical errors inherent to reconstructed waves. In the course of that process, two previously not recognized holography-specific aberrations are identified, firstly, a resolution limiting spatial envelope and secondly, a spatial distortion to the reconstructed wave. Furthermore, several correction strategies have been developed, in order to correct the aforementioned two and other well-known disturbances, e.g. Fresnel fringes from the biprism filament. The previous holographic noise model has been extended to incorporate the important contribution from the detector and consequently to provide realistic statistic error bars of the holographically reconstructed amplitude and phase. Secondly, an investigation of the electron-specimen scattering process itself is conducted, leading to a density matrix description of the holographic measurement. The general laws of quantum electrodynamics provide the framework of that description. Relativistic phenomena such as retardation of electromagnetic fields exchanged between beam electron and specimen and spin-orbit coupling of the beam electron are quantified, where the latter is found to be negligible within TEM. The decoherence of the electron wave by statistical coupling to the thermally moving crystal lattice of ceramics is treated by a newly developed algorithm facilitating in particular the accurate quantification of elastic scattering on heavy elements. Inelastic excitations in the ceramic, e.g. bulk plasmons or core electrons, are treated in combination with elastic scattering to identify their role in the holographic reconstruction process and to develop methods for an accurate calculation. A new scattering algorithm combining elastic and inelastic scattering is developed and applied to predict peculiar scattering contrasts of dipole transitions and to discuss the long-standing problem of contrast mismatch between scattering simulations and conventional imaging. To provide a user-friendly and continuing use of the findings, a software package SEMI (Simulation of Electron Microscopy Imaging) has been written, which facilitates the simulation of elastic and inelastic scattering processes and the subsequent imaging within different approximations, incorporating the newly developed algorithms. Thirdly, Density Function Theory (DFT) solid state calculations have been employed to identify and quantify structural modifications and characteristic electromagnetic fields, such as occurring at domain boundaries, within typical ferroic ceramics like BaTiO3 or BiFeO3, and concomitantly provide models correlating observables of the (holographic) experiment to characteristics of the materials, e.g. the order parameters. This is particularly important when static electromagnetic fields provide no direct information about the order parameter, e.g. the electric polarization, i.e., it is possible to correlate the measurable atomic positions to the electric polarization within linear response theory. A software package ATA (AuTomated Atomic contrast fitting) has been developed facilitating an automated fitting of atomic positions and a subsequent determination of local polarization. In a fourth step, electron holographic experiments analyzed with the help of the revised imaging process in combination with the knowledge gained from scattering theory are used as an input to the models established from solid state physics to yield quantitative information about bulk ferroelectric materials such as BaTiO3 and PbTiO3 and more complicated configurations such as domain walls in BiFeO3 and KnbO3. It is found that particular atomic shifts characteristic for ferroelectrics provide the most reliable quantitative information about the polarization down to nm length scales, whereas minute wave modification due to characteristic electron distributions within the ceramic are currently insufficiently quantitatively interpretable within Electron Holography. The linear response program, correlating atomic positions to ferroelectric polarization with the help of ab-initio calculated Born effective charges, has been successfully applied to determine finite size effects, screening layer widths and polarization charges in non-ferroelectric/ferroelectric layered systems. Finally, a special section considers the evaluation of 3D electromagnetic fields by Electron Holographic Tomography, which provides the means to characterize even more complex 3D domain wall configurations. As the capabilities of the technique are still limited by holographic reconstruction errors and particular tomographic issues such as incomplete projection data, the main focus of that section is put on the characterization and improvement of the tomographic reconstruction process. A Singular Value based reconstruction method is developed, which facilitates a quantification and control of the tomographic reconstruction error. Furthermore, vector field reconstruction is extended in order to treat magnetic vector fields leaking out from the reconstruction volume.Ferroische Keramiken bilden eine besonders interessante Klasse moderner funktionaler Werkstoffe. Ihr charakteristischer Ordnungsparameter ist das Ergebnis quantenchemischer Prozesse innerhalb einer sub- Å Längenskala und spezifischer langreichweitiger Kopplungen, welche beispielsweise durch elektromagnetische oder Spannungsfelder vermittelt werden. Des Weiteren besitzt die besondere Unterklasse der Multiferroika mehr als einen Ordnungsparameter und zeigt eine faszinierende Kopplung zwischen ihnen, was sowohl vom Standpunkt physikalischer Grundlagenforschung als auch aus technologischer Sicht von Interesse ist. Während es vom fundamentalen Standpunkt erstrebenswert ist, die physikalischen Details des Kopplungsmechanismus aufzuklären, könnte in der Folge dieses Wissen zu neuen und technologisch interessanten multiferroischen Materialien führen, welche den derzeit bestehenden Nachteil, dass nur ein Ordnungsparameter genügend groß ist, während die jeweils anderen klein bleiben, hinter sich lassen. Aufgrund der kurz- und langreichweitigen Natur der Antriebskräfte besteht eine Herausforderung für das umfassende Verständnis ferroischer Keramiken aus der Charakterisierung von Materialeigenschaften innerhalb eines breiten Intervalls von Längenskalen, welches von einigen 10 µm bis unterhalb eines Å reicht. Um dieses Ziel zu erreichen ist es zweckmäßig auszunutzen, dass alle Ordnungsparameter als makroskopische, beispielsweise elektrostatische oder Verzerrungs-, Felder beschrieben werden können, welche wiederum direkt oder indirekt mit einem Elektronenstrahl, wie er im Transmissionselektronenmikrokop (TEM) zur Anwendung kommt, gemessen werden können. Folglich ist die Transmissionselektronenmikroskopie hervorragend geeignet um ferroische Materialien zu untersuchen, das heißt, modernste Geräte ermöglichen aberrationskorrigierte Aufnahmen innerhalb eines großen Vergrößerungsbereiches, welche die interessanten Längenskalen und insbesondere den atomaren Bereich abdecken. Ein allgemeiner Nachteil der konventionellen TEM Techniken ist der Verlust der Phaseninformationen, welche ursprünglich in der Elektronenwelle vorhanden sind und durch die Aufzeichnung der Elektronenintensität zerstört werden. Elektronenholographie ist eine weiterentwickelte TEM Technik, welche die vollständige Auswertung der komplexen Elektronenwelle ermöglicht, was wiederum in Verbindung mit den vielfältigen Möglichkeiten der TEM einen vergleichsweise direkten Zugang zu elektromagnetischen Feldern in der Keramik ermöglicht. Nichtsdestotrotz erfordert die Quantifizierung von Ordnungsparametern, wie der elektrische Polarisierung, oder von kleinsten Details elektromagnetischer Felder die Korrelation experimenteller Daten mit physikalischen Modellen, welche die Details des mikroskopischen Bildgebungsprozesses mit der Elektronen-Objekt Streuung und der Festkörperphysik des Objektes kombinieren. Das Ziel dieser Arbeit besteht aus der Untersuchung und Erweiterung der Möglichkeiten von Elektronenholographie als quantitative TEM Messmethode und der Anwendung dieser Ergebnisse bei der Untersuchung ferroischer Keramiken. Im Lichte der eben erwähnten Schwierigkeiten muss das Problem von verschiedenen Richtungen bearbeitet werden: Erstens wird der komplette holographische Bildgebungsprozess mit dem Ziel einer quantitativen Bewertung systematischer und statistischer Fehler der rekonstruierten Welle analysiert und gegebenenfalls erweitert. Im diesem Zuge wurden zwei bisher nicht erkannte holographiespezifische Fehler identifiziert, erstens eine auflösungsbegrenzende räumliche Enveloppe und zweitens eine räumliche Verzerrung der rekonstruierten Welle. Außerdem wurden verschiedene Korrekturmöglichkeiten entwickelt, um die zwei eben genannten und andere wohlbekannte Störungen, wie zum Beispiel die Fresnelstreifen des Biprismafadens, zu korrigieren. Das bisherige holographische Rauschmodel wurde erweitert um den beträchtlichen Einfluss des Detektors zu berücksichtigen und damit realistische Fehlerbalken für die holographisch rekonstruierte Amplitude und Phase zu erhalten. Zum Zweiten wird der Streuprozess selber untersucht, was zu einer Dichtematrixbeschreibung der holographischen Messung führt. Den Rahmen dieser Untersuchungen liefern die Gesetze der Quantenelektrodynamik. Relativistische Phänomene wie die Retardierung elektromagnetischer Felder, welche zwischen Strahlelektron und Objekt ausgetauscht werden, oder Spin-Bahn Kopplung des Strahlelektrons werden quantifiziert, wobei letzteres als unwichtig für TEM eingestuft werden konnte. Die Dekohärenz der Elektronenwelle durch die statistische Kopplung an das thermisch bewegte Kristallgitter der Keramik wird mit einem neu entwickelten Algorithmus beschrieben, welcher insbesondere die genaue Quantifizierung der elastischen Streuung an schweren Elementen erlaubt. Ein weiterer neuer Streualgorithmus, welcher elastische und inelastische Streuung kombiniert, wird entwickelt und angewendet, um spezifische Streukontraste von Dipolübergängen vorauszusagen und das altbekannte Problem der Kontrastdiskrepanz zwischen simulierten und experimentellen Bildkontrasten zu diskutieren. Um eine anwenderfreundliche und fortdauernde Anwendung der Erkenntnisse zu ermöglichen, wurde das Softwarepaket SEMI geschrieben, welches die Simulation elastischer und inelastischer Streuprozesse und des nachfolgenden Bildgebungsprozesses innerhalb verschiedener Näherungen ermöglicht und die neu entwickelten Algorithmen beinhaltet. Zum Dritten kommen dichtefunktionalbasierte Festkörperrechenmethoden zur Anwendung um charakteristische elektromagnetische Felder, wie sie beispielsweise an Domänengrenzen entstehen, innerhalb typischer ferroischer Keramiken wie BaTiO3 oder BiFeO3 zu identifizieren und zu quantifizieren und gleichzeitig Modelle zu entwickeln, welche Observablen des (holographischen) Experiments mit Charakteristika des Materials, beispielsweise den Ordnungsparamtern, korrelieren. Dies ist besonders wichtig, wenn statische elektromagnetische Felder keinen direkten Zugang zu den Ordnungsparametern, wie zum Beispiel die ferroelektrische Polarisation, liefern; beispielsweise besteht innerhalb linearer Antworttheorie die Möglichkeit, atomare Positionen mit der elektrischen Polarisation zu korrelieren. Ein Softwarepaket wurde entwickelt, welches die automatische Bestimmung der Atompositionen und der daraus resultierenden lokalen Polarisation ermöglicht. In einem vierten Schritt wurden mit Hilfe des überarbeiteten holographischen Bildgebungsprozesses in Kombination mit den aus der Streutheorie gewonnenen Erkenntnissen holographische Experimente analysiert und als Input für die mit Hilfe der Festkörpertheorie entwickelten Modelle genutzt, um quantitative Informationen über raumferroische Materialien wie BaTiO3 und PbTiO3 und kompliziertere Anordnungen wie Domänengrenzen in BiFeO3 und KnbO3 zu gewinnen. Es konnte festgestellt werden, dass spezifische atomare Verschiebungen, welche charakteristisch für Ferroelektrika sind, die zuverlässigste quantitative Information über die Polarisation bis in den Längenbereich einiger nm liefern, wogegen kleinste Wellenmodifikationen aufgrund charakteristischer Elektronenverteilungen innerhalb der Keramik mit Hilfe von Elektronenholographie nur unzureichend interpretierbar sind. Das lineare Antwortprogramm, welches die Atompositionen über Bornsche effektive Ladungen mit ferroelektrischer Polarisation korreliert, wurde erfolgreich angewendet, um Größeneffekte und Ausdehnungen von Abschirmschichten und Polarisationladungen in nichtferroelektrisch/ferroelektrischen Schichtsystemen zu bestimmen. Abschließend widmet sich ein spezieller Abschnitt der Auswertung 3D elektromagnetischer Felder mit Hilfe der elektronenholographischen Tomographie, was die Voraussetzung für die Charakterisierung von noch komplizierteren 3D Domänenwandanordnungen liefert. Da die Möglichkeiten dieser Technik durch den holographischen Rekonstruktionsfehler und spezifisch tomographische Probleme noch beschränkt sind, liegt der Schwerpunkt dieses Abschnitts in der Charakterisierung und Verbesserung des tomographischen Rekonstruktionsprozesses. Es wird eine singulärwertbasierte Rekonstruktionsmethode entwickelt, welche die Quantifizierung und Kontrolle des Rekonstruktionsfehlers ermöglicht. Außerdem wird die Vektorfeldrekonstruktion erweitert, um magnetische Vektorfelder, welche über das Rekonstruktionsvolumen hinausragen, zu behandeln

    Beyond the noise : high fidelity MR signal processing

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    This thesis describes a variety of methods developed to increase the sensitivity and resolution of liquid state nuclear magnetic resonance (NMR) experiments. NMR is known as one of the most versatile non-invasive analytical techniques yet often suffers from low sensitivity. The main contribution to this low sensitivity issue is a presence of noise and level of noise in the spectrum is expressed numerically as “signal-to-noise ratio”. NMR signal processing involves sensitivity and resolution enhancement achieved by noise reduction using mathematical algorithms. A singular value decomposition based reduced rank matrix method, composite property mapping, in particular is studied extensively in this thesis to present its advantages, limitations, and applications. In theory, when the sum of k noiseless sinusoidal decays is formatted into a specific matrix form (i.e., Toeplitz), the matrix is known to possess k linearly independent columns. This information becomes apparent only after a singular value decomposition of the matrix. Singular value decomposition factorises the large matrix into three smaller submatrices: right and left singular vector matrices, and one diagonal matrix containing singular values. Were k noiseless sinusoidal decays involved, there would be only k nonzero singular values appearing in the diagonal matrix in descending order providing the information of the amplitude of each sinusoidal decay. The number of non-zero singular values or the number of linearly independent columns is known as the rank of the matrix. With real NMR data none of the singular values equals zero and the matrix has full rank. The reduction of the rank of the matrix and thus the noise in the reconstructed NMR data can be achieved by replacing all the singular values except the first k values with zeroes. This noise reduction process becomes difficult when biomolecular NMR data is to be processed due to the number of resonances being unknown and the presence of a large solvent peak

    Metal loading of semiconductor on insulator architectures for nanoscale optoelectronic devices

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    The strong confinement provided by plasmonic resonances has extended optics down to the nanoscale, allowing an unprecedented control over the interaction between light and matter. This could have far reaching applications in the development of ultra-compact and novel op- toelectronic devices. However, for commercial implementation of these plasmonic devices to become a reality there needs to be a shift toward designs which are compatible with the materi- als and processes of the established semiconductor industry. This is the overarching aim of the work presented in this thesis; here plasmonic devices are developed around the semiconductor on insulator architecture using a simple monolithic fabrication processes. Two waveguides are proposed and analysed, both produced through a single lithography step where a metallic slot or strip is formed on top of an SOI wafer. This process circumvents the etch step required to produce the waveguides used in silicon photonics. Despite this exceptionally simple fabrication procedure the designs support bound modes with areas as small as λ20/1000. Importantly, the mode size can be controlled through the width of the slot or strip and though careful design this can be used to effectively nanofocus light from larger low loss modes down to the nanoscale. The slot design is demonstrated experimentally with widths as narrow as 10nm. Following this, a similar design is implemented as a plasmonic laser. Here the SOI wafer is swapped for a suspended membrane of GaAs to provide the necessary gain. Lasers with slot widths as small as 100nm are demonstrated experimentally. A final device design is also discussed, where a highly effective cavity is formed through an array of metal resonators coupled to a semiconductor slab. The devices demonstrated in this thesis aim to provide a platform that allows the unique capabilities of plasmonics to be easily integrated with existing technologies.Open Acces

    References, Appendices & All Parts Merged

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    Includes: Appendix MA: Selected Mathematical Formulas; Appendix CA: Selected Physical Constants; References; EGP merged file (all parts, appendices, and references)https://commons.library.stonybrook.edu/egp/1007/thumbnail.jp

    Non-Drude THz conductivity of graphene due to structural distortions

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    The remarkable electrical, optical and mechanical properties of graphene make it a desirable material for electronics, optoelectronics and quantum applications. A fundamental understanding of the electrical conductivity of graphene across a wide frequency range is required for the development of such technologies. In this study, we use terahertz (THz) time-domain spectroscopy to measure the complex dynamic conductivity of electrostatically gated graphene, in a broad \sim0.1 - 7 THz frequency range. The conductivity of doped graphene follows the conventional Drude model, and is predominantly governed by intraband processes. In contrast, undoped charge-neutral graphene exhibits a THz conductivity that significantly deviates from Drude-type models. Via quantum kinetic equations and density matrix theory, we show that this discrepancy can be explained by additional interband processes, that can be exacerbated by electron backscattering. We propose a mechanism where such backscattering -- which involves flipping of the electron pseudo-spin -- is mediated by the substantial vector scattering potentials that are associated with structural deformations of graphene. Our findings highlight the significant impact that structural distortions and resulting electrostatic vector scattering potentials can have on the THz conductivity of charge-neutral graphene. Our results emphasise the importance of the planar morphology of graphene for its broadband THz electronic response.Comment: 74 pages, 21 figure
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