Th. 3e cycle.--Hist.--Strasbourg 2, 1978. Texte remanié de: Thèse 3e cycle--Histoire--Strasbourg II, 1978. / Contient le "Catalogue des planches contenues dans les portefeuilles Wentzel du Cabinet des Estampes de la Bibliothèque nationale" Bibliogr. p. 222-247. Index. Thèse soutenue sous le titre : "Recherche sur les mentalités au XIXM siècle, l'apport de l'imagerie populaire provinciale, l'imagerie Wentzel de Wissembourg"

Th. Etat--Paris I, 1987. / Bibliogr. p. 1023-1133. Index.

Thesis (DTh)--Stellenbosch University, 2012. / ENGLISH ABSTRACT: "See item for full text" / AFRIKAANSE OPSOMMING: "Sien item vir volteks"

A rich variety of discs are found orbiting massive bodies in the universe. These could be accretion discs composed of gas around stellar mass compact objects fueling micro-quasar activity; protoplanetary discs, mainly composed of dust and gas, are the progenitors for planet formation; accretion discs composed of stars and gas around super-massive black holes at the centers of galaxies fueling the active galactic nuclei activity; discs in spiral galaxies; and many more. Structural and kinematic properties of these discs in several astrophysical systems are correlated to the global properties; for example, over a sample of thousands of galaxies, a correlation has been found between lopsidedness, black hole growth, and the presence of young stellar populations in the centers of galaxies. Galaxy formation and evolution of the central BH are some of the contexts in which such correlations become important. Studying the dynamics of these discs helps to explain their structural properties and is thus of paramount importance. In most astrophysical discs(a notable exception being the stellar discs in spiral galaxies),the dynamics are usually dominated by the gravity of the central object, and is thus nearly Keplerian. However, there is a small contribution to the total force experienced by the disc due to the disc material. Discs mentioned above differ from each other due to different underlying force that dominates the non-Keplerian dynamics of these discs. Two important numbers which are useful in describing physical properties of any disc structure in astrophysics are: (1) Mach number M , and(2) Toomre Q parameter. If thermal pressure gradient and/or random motion dominate the non-Keplerian forces, then M « Q, and in the case when the self-gravity of the disc is more important then Particles constituting the disc orbit under Keplerian potential due to central object, plus the small contribution from the non-Keplerian potential due to disc self-gravity, or the thermal pressure gradient. For a Keplerian potential, the radial and azimuthal frequencies are in 1 : 1 ratio w.r.t. each other and hence there is no precession in the orbits. In case of nearly Keplerian potential(when non-Keplerian contributions are small), the orbits precess at a rate proportional to the non-Keplerian forces. It is this non-zero but small precession that allows the existence of modes whose frequencies are proportional to the precession rate. These modes are referred to as slow modes (Tremaine 2001). Such modes are likely to be the only large-scale or long-wavelength modes. The damping they suffer due to viscosity, collisions, Landau damping, or other dissipative processes is also relatively less. Hence, these modes can dominate the overall appearance of discs. In this thesis we intend to study slow modes for nearly Keplerian discs. Slow modes innear-Kepleriandiscscantobethereasonforvariousnon-axisymmetricfeatures observed in many systems: 1 Galactic discs: Of the few galaxies for which the observations of galactic nuclei exist, two galaxies: NGC4486B(an elliptical galaxy) andM31(spiral galaxy), show an unusual double-peak distribution of stars at their centers. In order to explain such distributions, Tremaine in 1995 proposed an eccentric disc model for M31; this model was then further explored by many authors. In addition, lopsidedness is observed in many galaxies on larger scales, and such asymmetries need to be explained via robust modeling of galactic discs. 2 Debris disc: Many of the observed discs show non-axisymmetric structures, such as lopsided distribution in brightness of scattered light, warp, and clumps in the disc around β Pictoris; spiral structure inHD141569A,etc. Most of these features have been attributed to the presence of planets, and in some cases planets have also been detected. However, Jalali & Tremaine(2012)proposed that most of these structures can be formed also due to slow (m =1 or 2) modes. 3 Accretion Discs around stellar mass binaries have also been found to be asymmetric. One plausible reason for this asymmetry can be m =1slowmodes in these systems. Slow modes are studied in detail in this thesis. The main approaches that we have used, and the major conclusions from this work are as follows: Slow pressure modes in thin accretion disc Earlier work on slow modes assumed that the self-gravity of the disc dominates the pressure gradient in the discs. However, this assumption is not valid for thin and hot accretion discs around stellar mass compact objects. We begin our study of slow modes with the analysis of modes in thin accretion discs around stellar mass compact objects. First, the WKB analysis is used to prove the existence of these modes. Next, we formulate the eigenvalue equation for the slow modes, which turns out to be in the Sturm-Liouville form; thus all the eigenvalues are real. Real eigenvalues imply that the disc is stable to these perturbations. We also discuss the possible excitation mechanisms for these modes; for instance, excitation due to the stream of matter from the secondary star that feeds the accretion disc, or through the action of viscous forces. Slow modes in self-gravitating, zero-pressure fluid disc We next generalize the study of slow m = 1 modes for a single self-gravitating disc of Tremaine(2001) to a system of two self-gravitating counter–rotating, zero-pressure fluid discs, where the disc particles interact via softened-gravity. Counter– rotating streams of matter are susceptible to various instabilities. In particular, Touma(2002)found unstable modes in counter–rotating ,nearly Keplerian systems. These modes were calculated analytically for a two-ring system, and numerically for discs modeled assuming a multiple–ring system. Motivated by this, the corresponding problem for continuous discs was studied by Sridhar & Saini(2010),who proposed a simple model, with dynamics that could be studied largely analytically in the local WKB approximation. Their work, however, had certain limitations; they could construct eigenmodes only for η =0&12, where η is the mass fraction in the retrograde disc. They could only calculate eigenvalues but not the eigen functions. To overcome the above mentioned limitations, we formulate and analyze the full eigenvalue problem to understand the systematic behaviour of such systems. Our general conclusions are as follows 1 The system is stable for m = 1 perturbations in the case of no-counter rotation. 2. For other values of mass fraction , the eigenvalues are generally complex, and the discs are unstable. For η =12,theeigenvalues are imaginary, giving purely growing modes. 2 The pattern speed appears to be non-negative for all values of , with the growth(or damping) rate being larger for larger values of pattern speed. 3 Perturbed surface density profile is generally lopsided, with an overall rotation of the patterns as they evolve in time, with the pattern speed given by the real part of the eigenvalue. Local WKB analysis for Keplerian stellar disc We next urn to stellar discs, whose dynamics is richer than softened gravity discs. Jalali & Tremaine(2012)derived the dispersion relation for short wavelength slow modes for a single disc with Schwarzschild distribution function. In contrast to the softened gravity discs(which have slow modes only for m = 1), stellar discs permit slow modes for m 1. The dispersion relation derived by Jalali & Tremaine makes it evident that all m 1 slow modes are neutrally stable. We study slow modes for the case of two counter–rotating discs, each described by Schwarzschild distribution function, and derive the dispersion relation for slow m 1 modes in the local WKB limit and study the nature of the instabilities. One of the important applications of the dispersion relation derived in this chapter is the stability analysis of the modes. For fluid discs, it is well known that the stability of m = 0 modes guarantees the stability of higher m modes; and the stability criterion for such discs is the well known Toomre stability criterion. However, this is not the case for collisionless discs. Even if the discs are stable for axisymmetric modes, they can still be unstable for non-axisymmetric modes. The stability of axisymmetric modes is governed by the Toomre stability criterion The non-axisymmetric perturbations were found to be unstable if the mass in the retrograde component of the disc is non-zero. We next solve the dispersion relation using the Bohr-Sommerfeld quantization condition to obtain the eigen-spectrum for a given unperturbed surface density profile and velocity dispersion. We could obtain only the eigenvalues for no counter– rotation η = 0, where η is the mass fraction in the retrograde disc and equal counter–rotation(η =12). All the eigenvalues obtained were real for no counter– rotation, and purely growing/damping for equal counter–rotation. The eigenvalue trends that we get favour detection of high ω and low m modes observationally. We also make a detailed comparison between the eigenvalues for m = 1 modes that we obtain with those obtained after solving the integral eigenvalue problem for the softened gravity discs for no counter–rotation and equal counter–rotation. The match between the eigenvalues are quite good, confirming the assertion that softened gravity discs can be reasonable surrogates for collisionless disc for m =1 modes. Non-local WKB theory for eigenmodes One major limitation of the above method is that eigenfunctions cannot be obtained as directly as in quantum mechanics because the dispersion relation is transcendental in radial wave number . We overcome this difficulty by dropping the assumption of locality of the relationship between perturbed self-gravity and surface density. Using the standard WKB analysis and epicyclic theory, together with the logarithmic-spiral decomposition of surface density and gravitational potential, we formulate an integral equation for determining both WKB eigenvalues and eigenfunctions. The application of integral equation derived is not only restricted to Keplerian disc; it could be used to study eigenmodes in galactic discs where the motion of stars is not dominated by the potential due to a central black hole (however we have not pursued the potential application in this thesis). We first verify that the integral equation derived reduces to the well known WKB dispersion relation under the local approximation. We next specialize to slow modes in Keplerian discs. The following are some of the general conclusions of this work 1 We find that the integral equation for slow modes reduces to a symmetric eigenvalue problem, implying that the eigenvalues are all real, and hence the disc is stable. 2 All the non-singular eigenmodes we obtain are prograde, which implies that the density waves generated will have the same sense of rotation as the disc, albeit with a speed which is compared to the the rotation speed of the disc. 3 Eigenvalue ω decreases as we go from m =1 to 2. In addition, for a given , the number of nodes for m =1 are larger than those for m =2. 4 The fastest pattern speed is a decreasing function of the heat in the disc. Asymmetric features in various types of discs could be due to the presence of slow m =1 or 2 modes. In the case of debris discs, these asymmetric features could also be due to the presence of planets. Features due to the presence of slow modes or due to planets can be distinguished from each other if the observations are made for a long enough time. The double peak nucleus observed in galaxies like M31 and NGC4486B differ from each other: stellar distribution in NGC4486B is symmetric w.r.t. its photocenter in contrast to a lopsided distribution seen in M31. It is more likely that the double peak nucleus in NGC4486B is due to m = 2 mode, rather than m = 1 mode as is the case for M31. NGC4486B being an elliptical galaxy, it is possible that the excitation probability for m =2 mode is higher.

Die fortschreitenden Entwicklungen in der Mikro- und Nanotechnologie erfordern eine solide Unterstützung durch Simulationen. Numerische Bauelementesimulationen waren und sind dabei unerlässliche Werkzeuge, die jedoch zunehmend an ihre Grenzen kommen. So basieren sie auf Parametern, die für beliebige Atomanordnungen nicht verfügbar sind, und scheitern für stark verkleinerte Strukturen infolge zunehmender Relevanz von Quanteneffekten. Diese Arbeit behandelt den Transport in Siliziumnanodrähten sowie durch NiSi2-Si-Grenzflächen. Dichtefunktionaltheorie wird dabei verwendet, um die stabile Atomanordnung und alle für den elektronischen Transport relevanten quantenmechanischen Effekte zu beschreiben. Bei der Untersuchung der Nanodrähte liegt das Hauptaugenmerk auf der radialen Abhängigkeit der elektronischen Struktur sowie deren Änderung bei Variation des Durchmessers. Dabei zeigt sich, dass der Kern der Nanodrähte für den Ladungstransport bestimmend ist. Weiterhin kann ein Durchmesser von ungefähr 5 nm identifiziert werden, oberhalb dessen die Zustandsdichte im Nanodraht große Ähnlichkeiten mit jener des Silizium-Volumenkristalls aufweist und der Draht somit zunehmend mit Näherungen für den perfekt periodischen Kristall beschrieben werden kann. Der Fokus bei der Untersuchung der NiSi2-Si-Grenzflächen liegt auf der Symmetrie von Elektron- und Lochströmen im Tunnelregime, welche für die Entwicklung von rekonfigurierbaren Feldeffekttransistoren besondere Relevanz hat. Verschiedene NiSi2-Si-Grenzflächen und Verzerrungszustände werden dabei systematisch untersucht. Je nach Grenzfläche ist die Symmetrie dabei sehr unterschiedlich und zeigt auch ein sehr unterschiedliches Verhalten bei externer Verzerrung. Weiterhin werden grundlegende physikalische Größen mit Bezug zu NiSi2-Si-Grenzflächen betrachtet. So wird beispielsweise die Stabilität anhand von Grenzflächen-Energien ermittelt. Am stabilsten sind {111}-Grenzflächen, was deren bevorzugtes Auftreten in Experimenten erklärt. Weitere wichtige Größen, deren Verzerrungsabhängigkeit untersucht wird, sind die Schottky-Barrierenhöhe, die effektive Masse der Ladungsträger sowie die Austrittsarbeiten von NiSi2- und Si-Oberflächen. Ein Beitrag zur Modellentwicklung numerischer Bauelementesimulationen wird durch einen Vergleich zwischen den Ergebnissen von Dichtefunktionaltheorie-basierten Transportrechnungen und denen eines vereinfachten Models basierend auf der Wentzel-Kramers-Brillouin-Näherung geliefert. Diese Näherung ist Teil vieler numerischer Bauelementesimulatoren und erlaubt die Berechnung des Tunnelstroms basierend auf grundlegenden physikalischen Größen. Der Vergleich ermöglicht eine Evaluierung des vereinfachten Models, welches anschließend genutzt wird, um den Einfluss der grundlegenden physikalischen Größen auf den Tunneltransport zu untersuchen.:Index of Abbreviations 1. Introduction 2. Silicon Based Devices and Silicon Nanowires 2.1. Introduction 2.2. The Reconfigurable Field-effect Transistor 2.2.1. Design and Functionality 2.2.2. Fabrication 2.3. Overview Over Silicon Nanowires 2.3.1. Geometric Structure 2.3.2. Fabrication Techniques 2.3.3. Electronic Properties 3. Simulation Tools 3.1. Introduction 3.2. Electronic Structure Calculations 3.2.1. Introduction and Basis Functions 3.2.2. Density Functional Theory 3.2.3. Description of Exchange and Correlation Effects 3.2.4. Practical Aspects of Density Functional Theory 3.3. Electron Transport 3.3.1. Introduction 3.3.2. Scattering Theory 3.3.3. Wentzel-Kramers-Brillouin Approximation for a Triangular Barrier 3.3.4. Non-equilibrium Green’s Function Formalism A. Radially Resolved Electronic Structure and Charge Carrier Transport in Silicon Nanowires A.1. Introduction A.2. Model System A.3. Results and Discussion A.4. Summary and Conclusions A.5. Appendix A: Computational Details A.6. Appendix B: Supplementary Material A.6.1. Comparison of the Band Gap Between Relaxed and Unrelaxed SiNWs A.6.2. Band Structures for Some of the Calculated SiNWs A.6.3. Radially Resolved Density of States for Some of the Calculated SiNWs B. Electron Transport Through NiSi2-Si Contacts and Their Role in Reconfigurable Field-effect Transistors B.1. Introduction B.2. Model for Reconfigurable Field-effect Transistors B.2.1. Atomistic Quantum Transport Model to Describe Transport Across the Contact Interface B.2.2. Simplified Compact Model to Calculate the Device Characteristics B.3. Results and Discussion B.3.1. Characteristics of a Reconfigurable Field-effect Transistor B.3.2. Variation of the Crystal Orientations and Influence of the Schottky Barrier B.3.3. Comparison to Fabricated Reconfigurable Field-effect Transistors B.4. Summary and Conclusions B.5. Appendix: Supplementary Material B.5.1. Band Structure and Density of States of the Contact Metal B.5.2. Relaxation Procedure B.5.3. Total Transmission Through Multiple Barriers C. Formation and Crystallographic Orientation of NiSi2-Si Interfaces C.1. Introduction C.2. Fabrication and characterization methods C.3. Model System and Simulation Details C.4. Results and discussion C.4.1. Atomic structure of the interface C.4.2. Discussion of ways to modify the interface orientation C.5. Summary C.6. Appendix: Supplementary Material D. NiSi2-Si Interfaces Under Strain: From Bulk and Interface Properties to Tunneling Transport D.1. Introduction D.2. Model System and Simulation Approach D.3. Computational Details D.3.1. Electronic Structure Calculations (Geometry Relaxations) D.3.2. Electronic Structure Calculations (Electronic Structure) D.3.3. Device Calculations D.4. Tunneling Transport From First-principles Calculations D.4.1. Evaluation of the Current D.4.2. Isotropic Strain D.4.3. Anisotropic Strain D.5. Transport Related Properties and Effective Modeling Schemes D.5.1. Schottky Barrier Height D.5.2. Simplified Transport Model D.5.3. Models for the Schottky Barrier Height D.6. Summary and Conclusions D.7. Appendix: Supplementary Material D.7.1. Schottky Barriers of the {110} Interface Under Anisotropic Strain D.7.2. Silicon Band Structure, Electric Field, and Number of Transmission Channels D.7.3. k∥-resolved Material Properties D.7.4. Evaluation of the Work Functions and Electron Affinities D.7.5. Verification of the Work Function Calculation 4. Discussion 5. Ongoing Work and Possible Extensions 6. Summary Bibliography List of Figures List of Tables Acknowledgements Selbstständigkeitserklärung Curriculum Vitae Scientific Contributions / The ongoing developments in micro- and nanotechnologies require a profound support from simulations. Numerical device simulations were and still are essential tools to support the device development. However, they gradually reach their limits as they rely on parameters, which are not always available, and neglect quantum effects for small structures. This work addresses the transport in silicon nanowires and through NiSi2-Si interfaces. By using density functional theory, the atomic structure is considered, and all electron transport related quantum effects are taken into account. Silicon nanowires are investigated with special attention to their radially resolved electronic structure and the corresponding modifications when the silicon diameter is reduced. The charge transport occurs mostly in the nanowire core. A diameter of around 5 nm can be identified, above which the nanowire core exhibits a similar density of states as bulk silicon. Thus, bulk approximations become increasingly valid above this diameter. NiSi2-Si interfaces are studied with focus on the symmetry between electron and hole currents in the tunneling regime. The symmetry is especially relevant for the development of reconfigurable field-effect transistors. Different NiSi2-Si interfaces and strain states are studied systematically. The symmetry is found to be different between the interfaces. Changes of the symmetry upon external strain are also very interface dependent. Furthermore, fundamental physical properties related to NiSi2-Si interfaces are evaluated. The stability of the different interfaces is compared in terms of interface energies. {111} interfaces are most stable, which explains their preferred occurrence in experiments. Other properties, whose strain dependence is studied, include the Schottky barrier height, the effective mass of the carriers, and work functions. A contribution to the development of numerical device simulators will be given by comparing the results from density functional theory based transport calculations and a model based on the Wentzel-Kramers-Brillouin approximation. This approximation, which is often employed in numerical device simulators, offers a relation between interface properties and the tunneling transport. The comparison allows an evaluation of the simplified model, which is then used to investigate the relation between the fundamental physical properties and the tunneling transport.:Index of Abbreviations 1. Introduction 2. Silicon Based Devices and Silicon Nanowires 2.1. Introduction 2.2. The Reconfigurable Field-effect Transistor 2.2.1. Design and Functionality 2.2.2. Fabrication 2.3. Overview Over Silicon Nanowires 2.3.1. Geometric Structure 2.3.2. Fabrication Techniques 2.3.3. Electronic Properties 3. Simulation Tools 3.1. Introduction 3.2. Electronic Structure Calculations 3.2.1. Introduction and Basis Functions 3.2.2. Density Functional Theory 3.2.3. Description of Exchange and Correlation Effects 3.2.4. Practical Aspects of Density Functional Theory 3.3. Electron Transport 3.3.1. Introduction 3.3.2. Scattering Theory 3.3.3. Wentzel-Kramers-Brillouin Approximation for a Triangular Barrier 3.3.4. Non-equilibrium Green’s Function Formalism A. Radially Resolved Electronic Structure and Charge Carrier Transport in Silicon Nanowires A.1. Introduction A.2. Model System A.3. Results and Discussion A.4. Summary and Conclusions A.5. Appendix A: Computational Details A.6. Appendix B: Supplementary Material A.6.1. Comparison of the Band Gap Between Relaxed and Unrelaxed SiNWs A.6.2. Band Structures for Some of the Calculated SiNWs A.6.3. Radially Resolved Density of States for Some of the Calculated SiNWs B. Electron Transport Through NiSi2-Si Contacts and Their Role in Reconfigurable Field-effect Transistors B.1. Introduction B.2. Model for Reconfigurable Field-effect Transistors B.2.1. Atomistic Quantum Transport Model to Describe Transport Across the Contact Interface B.2.2. Simplified Compact Model to Calculate the Device Characteristics B.3. Results and Discussion B.3.1. Characteristics of a Reconfigurable Field-effect Transistor B.3.2. Variation of the Crystal Orientations and Influence of the Schottky Barrier B.3.3. Comparison to Fabricated Reconfigurable Field-effect Transistors B.4. Summary and Conclusions B.5. Appendix: Supplementary Material B.5.1. Band Structure and Density of States of the Contact Metal B.5.2. Relaxation Procedure B.5.3. Total Transmission Through Multiple Barriers C. Formation and Crystallographic Orientation of NiSi2-Si Interfaces C.1. Introduction C.2. Fabrication and characterization methods C.3. Model System and Simulation Details C.4. Results and discussion C.4.1. Atomic structure of the interface C.4.2. Discussion of ways to modify the interface orientation C.5. Summary C.6. Appendix: Supplementary Material D. NiSi2-Si Interfaces Under Strain: From Bulk and Interface Properties to Tunneling Transport D.1. Introduction D.2. Model System and Simulation Approach D.3. Computational Details D.3.1. Electronic Structure Calculations (Geometry Relaxations) D.3.2. Electronic Structure Calculations (Electronic Structure) D.3.3. Device Calculations D.4. Tunneling Transport From First-principles Calculations D.4.1. Evaluation of the Current D.4.2. Isotropic Strain D.4.3. Anisotropic Strain D.5. Transport Related Properties and Effective Modeling Schemes D.5.1. Schottky Barrier Height D.5.2. Simplified Transport Model D.5.3. Models for the Schottky Barrier Height D.6. Summary and Conclusions D.7. Appendix: Supplementary Material D.7.1. Schottky Barriers of the {110} Interface Under Anisotropic Strain D.7.2. Silicon Band Structure, Electric Field, and Number of Transmission Channels D.7.3. k∥-resolved Material Properties D.7.4. Evaluation of the Work Functions and Electron Affinities D.7.5. Verification of the Work Function Calculation 4. Discussion 5. Ongoing Work and Possible Extensions 6. Summary Bibliography List of Figures List of Tables Acknowledgements Selbstständigkeitserklärung Curriculum Vitae Scientific Contributions