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151	London Dispersion-Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties Emrem, Birkan, Kempt, Roman, Finzel, Kati, Heine, Thomas 20 March 2024 (has links) Most density functionals lack to correctly account for long-range London dispersion interactions, and numerous a posteriori correction schemes have been proposed in recent years. In van der Waals structures, the interlayer distance controls the proximity effect on the electronic structure, and the interlayer interaction energy indicates the possibility to mechanically exfoliate a layered material. For upcoming twisted van der Waals heterostructures, a reliable but efficient and scalable theoretical scheme to correctly predict the interlayer distance is required. Therefore, the performance of a series of popular London dispersion corrections combined with computationally affordable density functionals is validated. As reference data, the experimental interlayer distance of layered bulk materials is used, and corresponding interlayer interaction energies are calculated using the random phase approximation. We demonstrate that the SCAN-rVV10 and PBE-rVV10L functionals predict interlayer interaction energies and interlayer distances of the studied layered systems within the range of the defined error limits of 10 meV per atom and 0.12 Å, respectively. Semi-empirical and empirical dispersion-corrected functionals show significantly larger error bars, with PBE+dDsC performing best with comparable quality of geometries, but with higher interlayer interaction energy error limits of ≈20 meV per atom. info:eu-repo/classification/ddc/500 ddc:500 info:eu-repo/classification/ddc/600 ddc:600
152	Réactions chimiques sur surfaces de platine et d'or à l'échelle atomique: approche théorique et expérimentale Chau, Thoi-Dai 15 December 2004 (has links) Dans ce travail nous avons étudié des réactions chimiques sur la surface de deux métaux :le platine et l'or, en utilisant la microscopie ionique à effet de champ électrique (FIM) et la spectrométrie de masse de désorption par champ pulsé (PFDMS). En complément de ces données expérimentales, nous apportons des résultats obtenus par la théorie de la fonctionnelle de la densité (DFT). La taille et la morphologie de nos échantillons font qu’ils sont de bons modèles de grains de phase active dans un catalyseur réel.<p>\ / Doctorat en sciences, Spécialisation chimie / info:eu-repo/semantics/nonPublished Sciences exactes et naturelles Chimie Precious metals -- Metallurgy Chemical reactions Field ion microscopy Field desorption mass spectrometry Density functionals Métaux précieux -- Métallurgie Réactions chimiques Microscopie ionique à champ Fonctionnelles densité ozon. gold carbonyls gold nitric oxide nitrous oxide carbon monoxide platinum pollution control catalysis field emmiter tip Field Ion Microscopy Density Functional Theory
153	Atomistic simulations of competing influences on electron transport across metal nanocontacts Dednam, Wynand 14 June 2019 (has links) In our pursuit of ever smaller transistors, with greater computational throughput, many questions arise about how material properties change with size, and how these properties may be modelled more accurately. Metallic nanocontacts, especially those for which magnetic properties are important, are of great interest due to their potential spintronic applications. Yet, serious challenges remain from the standpoint of theoretical and computational modelling, particularly with respect to the coupling of the spin and lattice degrees of freedom in ferromagnetic nanocontacts in emerging spintronic technologies. In this thesis, an extended method is developed, and applied for the first time, to model the interplay between magnetism and atomic structure in transition metal nanocontacts. The dynamic evolution of the model contacts emulates the experimental approaches used in scanning tunnelling microscopy and mechanically controllable break junctions, and is realised in this work by classical molecular dynamics and, for the first time, spin-lattice dynamics. The electronic structure of the model contacts is calculated via plane-wave and local-atomic orbital density functional theory, at the scalar- and vector-relativistic level of sophistication. The effects of scalar-relativistic and/or spin-orbit coupling on a number of emergent properties exhibited by transition metal nanocontacts, in experimental measurements of conductance, are elucidated by non-equilibrium Green’s Function quantum transport calculations. The impact of relativistic effects during contact formation in non-magnetic gold is quantified, and it is found that scalar-relativistic effects enhance the force of attraction between gold atoms much more than between between atoms which do not have significant relativistic effects, such as silver atoms. The role of non-collinear magnetism in the electronic transport of iron and nickel nanocontacts is clarified, and it is found that the most-likely conductance values reported for these metals, at first- and lastcontact, are determined by geometrical factors, such as the degree of covalent bonding in iron, and the preference of a certain crystallographic orientation in nickel. / Physics / Ph. D. (Physics) Simulations of nanocontacts Scanning tunnelling microscopy Mechanically controllable break junction Transition metals Ferromagnetism Magnetoresistance Noncollinear spins Domain walls Density functional theory Scalar relativistic Spin-orbit coupling Classical molecular dynamics Spin-lattice dynamics Magnetocrystalline anisotropy Quantum transport calculations Non-equilibrium Green’s Functions 538.4 Electron transport Scanning tunneling microscopy Transition metals Ferromagnetism Magnetoresistance Density functionals
154	Théorie des options et fonctions d'utilité : stratégies de couverture en présence des fluctuations non gaussiennes / Options theory and utility functions : hedging strategies in the presence of non-gaussian fluctuations Hamdi, Haykel 04 March 2011 (has links) L'approche traditionnelle des produits dérivés consiste, sous certaines hypothèses bien définies, à construire des stratégies de couverture à risque strictement nul. Cependant,dans le cas général ces stratégies de couverture "parfaites" n'existent pas,et la théorie doit plutôt s'appuyer sur une idée de minimisation du risque. Dans ce cas, la couverture optimale dépend de la quantité du risque à minimiser. Dans lecadre des options, on considère dans ce travail une nouvelle mesure du risque vial'approche de l'utilité espérée qui tient compte, à la fois, du moment d'ordre quatre,qui est plus sensible aux grandes fluctuations que la variance, et de l'aversion aurisque de l'émetteur d'une option vis-à-vis au risque. Comparée à la couverture endelta, à l'optimisation de la variance et l'optimisation du moment d'ordre quatre,la stratégie de couverture, via l'approche de l'utilité espérée, permet de diminuer lasensibilité de la couverture par rapport au cours du sous-jacent. Ceci est de natureà réduire les coûts des transactions associées / The traditional approach of derivatives involves, under certain clearly defined hypothesis, to construct hedging strategies for strictly zero risk. However, in the general case these perfect hedging strategies do not exist, and the theory must be rather based on the idea of risk minimization. In this case, the optimal hedging strategy depends on the amount of risk to be minimized. Under the options approach, we consider here a new measure of risk via the expected utility approach that takes into account both, the moment of order four, which is more sensitive to fluctuations than large variance, and risk aversion of the investor of an option towards risk. Compared to delta hedging, optimization of the variance and maximizing the moment of order four, the hedging strategy, via the expected utilitiy approach, reduces the sensitivy of the hedging approach reported in the underlying asset price. This is likely to reduce the associated transaction costs. Aversion au risque Densité neutre au risque Densité subjective Fonctions d'utilité Evaluation des options Options sur l'indice CAC40 Stratégie de couverture optimale Smile de volatilité VaR CVaR EVT Risque extrême Evaluation du risque de marché Fluctuations non gaussiennes Risk aversion Risk neutral density Subjective density Utility functions Options pricing CAC 40 index options Optimal hedging strategy Volatility smile VaR CVar EVT Extreme risk Density functionals Risk assessment Mathematical optimization Hedging (finance) Options (finance)

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