First-principles study of the electronic structure and dynamical electronic excitations of strong spin-orbit metal Pb: bulk, surface and nanosized films

En la presente tesis se ha realizado el estudio de primeros principios (esto es, sinhacer uso de parámetros ajustables) de la estructura electrónica y la dinámica deexcitaciones electrónicas en plomo, tanto en volumen como en superficie y en formade películas de espesor nanométrico. Al presentar el plomo un número atómico alto(82), deben tenerse en cuenta los efectos relativistas. Con este fin, el doctorando haimplementado el acoplo espín-órbita en los códigos computacionales que hanrepresentado la principal herramienta de trabajo.En volumen, se han encontrado fuertes efectos relativistas asi como de lalocalización de los electrones, tanto en la respuesta dieléctrica (excitacioneselectrónicas colectivas) como en el tiempo de vida de electrones excitados. Lacomparación de nuestros resultados con medidas experimentales ha ayudado aprofundizar en dichos efectos.En el estudio de las películas a escala nanométrica se han hallado fuertes efectoscuánticos debido al confinamiento de los estados electrónicos. Dichos efectos semanifiestan tanto en el estado fundamental (en acuerdo con estudiosexperimentales), como en la respuesta dieléctrica a través de la aparición y dinámicade plasmones de diversas características. Los efectos relativistas, a pesar de no serimportantes en la estructura electrónica de las películas, son los responsables de ladesaparación del plasmón de baja energía en nuestros resultados.

Electronic spectroscopy of propofol, propofol homomers ad their hydratated clusters

538 p.

Efficient electronic implementations of adaptive systems for ambient intelligence environments

183 p.

Electronic properties of graphene grain boundaries

Grain boundaries and defect lines in graphene are intensively studied for their novel electronic and magnetic properties. However, there is not a complete comprehension of the appearance of localized states along these defects. Graphene grain boundaries are herein seen as the outcome of matching two semi-infinite graphene sheets with different edges. We classify the energy spectra of grain boundaries into three different types, directly related to the combination of the four basic classes of spectra of graphene edges. From the specific geometry of the grains, we are able to obtain the band structure and the number of localized states close to the Fermi energy. This provides a new understanding of states localized at grain boundaries, showing that they are derived from the edge states of graphene. Such knowledge is crucial for the ultimate tailoring of electronic and optoelectronic applications.

Defect and structural imperfection effects on the electronic properties of BiTeI surfaces

The surface electronic structure of the narrow-gap seminconductor BiTeI exhibits a large Rashba-splitting which strongly depends on the surface termination. Here we report on a detailed investigation of the surface morphology and electronic properties of cleaved BiTeI single crystals by scanning tunneling microscopy, photoelectron spectroscopy (ARPES, XPS), electron diffraction (SPA-LEED) and density functional theory calculations. Our measurements confirm a previously reported coexistence of Te- and I-terminated surface areas

A chemically inert Rashba split interface electronic structure of C-60, FeOEP and PTCDA on BiAg2/Ag(111) substrates

The fields of organic electronics and spintronics have the potential to revolutionize the electronics industry. Finding the right materials that can retain their electrical and spin properties when combined is a technological and fundamental challenge. We carry out the study of three archetypal organic molecules in intimate contact with the BiAg2 surface alloy. We show that the BiAg2 alloy is an especially suited substrate due to its inertness as support for molecular films, exhibiting an almost complete absence of substrate-molecular interactions. This is inferred from the persistence of a completely unaltered giant spin-orbit split surface state of the BiAg2 substrate, and from the absence of significant metallic screening of charged molecular levels in the organic layer. Spin-orbit split states in BiAg2 turn out to be far more robust to organic overlayers than previously thought.

Size-dependent electronic properties of metal nanoparticles.

105 p.

La aplicación empresarial del marketing viral y el efecto boca-oreja electrónico. Opiniones de las empresas

[ES] La práctica tradicional del boca-oreja, natural desde hace años como modo de publicidad efectiva sin recurrir a grandes inversiones ni contrataciones en medios masivos se ha convertido en una nueva posibilidad de marketing con la llegada de las nuevas tecnologías e Internet. Así ha aparecido una nueva estrategia de marketing que consiste en explotar las redes sociales preexistentes para producir incrementos exponenciales en conocimiento de marca, denominada marketing viral. El efecto "boca-oreja online" que genera es una herramienta poderosa para las empresas, aunque su verdadero potencial está aún por descubrir. El objetivo del presente trabajo de investigación es analizar este fenómeno a través de una amplia revisión bibliográfica del término, así como un estudio empírico consistente en una entrevista en profundidad realizada a una muestra de importantes empresas españolas. Los resultados indican que el marketing viral puede ser empleado para el beneficio, tanto de grandes empresas con grandes presupuestos, como de pequeños negocios. Las experiencias exitosas de su utilización demuestran que, cuando se usa integrado en el resto de estrategias comerciales de la empresa, puede mejorar la recomendación de la marca e incrementar su notoriedad en el mercado. El marketing viral puede ser ventajoso a la hora de lanzar un nuevo producto al mercado, sin embargo, la efectividad y la medición de las campañas son vistas por muchos académicos y profesionales como un punto débil de la estrategia.

Internet y Redes Sociales

Sin apenas darnos cuenta, las Tecnologías de la Información y Comunicación (TIC) han pasado a formar parte de nuestra vida, revolucionando todos los ámbitos de nuestra economía y de nuestra sociedad. Ya nada es igual a como lo era ayer. La tecnología ha cambiado tanto el modo en el que se hacen los negocios, la forma en la que nos relacionamos con los demás, como nuestros hábitos de ocio y de consumo. A lo largo del presente trabajo, analizaremos con detenimiento el fenómeno de Internet y las redes sociales, así como el impacto que están teniendo tanto en la sociedad como en el tejido empresarial español. En este marco, describiremos y haremos un análisis comparativo de las redes sociales más comunes en España, y contemplaremos las posibilidades que ofrecen éstas para su utilización en el marco de las estrategias de marketing.

First-principles study of the electronic and magnetic properties of defective carbon nanostructures

149 p.: graf.

Dynamic optimization of track components to minimize rail corrugation

In this paper, the influence on corrugation of the most significant track parameters has been examined. After this parametric study, the optimization of the track parameters to minimize the undulatory wear growth has been achieved. Finally, the influence of the dispersion of the track and contact parameters on corrugation growth has been studied. A method has been developed to obtain an optimal solution of the track parameters which minimizes corrugation growth, thus ensuring that this solution remains optimum despite dispersion of track parameters and wheel-rail contact uncertainties. This work is based on the computer application RACING (RAil Corrugation INitiation and Growth) which has been developed by the authors to predict rail corrugation features.

A comprehensive method for the elastic calculation of the two-point wheel-rail contact

This work shows the method developed to solve the wheel-rail contact problem via a look-up table with a three-dimensional elastic model. This method enables introduction of the two contact point effect on vehicle movement using three-dimensional analysis of surfaces including the influence of the angle of attack. This work presents several dynamic simulations and studies the impact that the introduction of the two contact points on three dimensions has on wear indexes and derailment risk against traditional bidimensional analysis. Furthermore, it studies advantages and disadvantages of using a look-up table against an on-line resolution of the problem.

STM study on the self-assembly of oligothiophene-based organic semiconductors

The self-assembly properties of a series of functionalized regioregular oligo(3-alkylthiophenes) were investigated by using scanning tunneling microscopy (STM) at the liquid-solid interface under ambient conditions. The characteristics of the 2-D crystals formed on the (0001) plane of highly ordered pyrolitic graphite (HOPG) strongly depend on the length of the p-conjugated oligomer backbone, on the functional groups attached to it, and on the alkyl substitution pattern on the individual thiophene units. Theoretical calculations were performed to analyze the geometry and electronic density of the molecular orbitals as well as to analyze the intermolecular interactions, in order to obtain models of the 2-D molecular ordering on the substrate.

Ab initio study of anharmonicity in high pressure Cmca-4 metallic hydrogen

Hydrogen is the only atom for which the Schr odinger equation is solvable. Consisting only of a proton and an electron, hydrogen is the lightest element and, nevertheless, is far from being simple. Under ambient conditions, it forms diatomic molecules H2 in gas phase, but di erent temperature and pressures lead to a complex phase diagram, which is not completely known yet. Solid hydrogen was rst documented in 1899 [1] and was found to be isolating. At higher pressures, however, hydrogen can be metallized. In 1935 Wigner and Huntington predicted that the metallization pressure would be 25 GPa [2], where molecules would disociate to form a monoatomic metal, as alkali metals that lie below hydrogen in the periodic table. The prediction of the metallization pressure turned out to be wrong: metallic hydrogen has not been found yet, even under a pressure as high as 320 GPa. Nevertheless, extrapolations based on optical measurements suggest that a metallic phase may be attained at 450 GPa [3]. The interest of material scientist in metallic hydrogen can be attributed, at least to a great extent, to Ashcroft, who in 1968 suggested that such a system could be a hightemperature superconductor [4]. The temperature at which this material would exhibit a transition from a superconducting to a non-superconducting state (Tc) was estimated to be around room temperature. The implications of such a statement are very interesting in the eld of astrophysics: in planets that contain a big quantity of hydrogen and whose temperature is below Tc, superconducting hydrogen may be found, specially at the center, where the gravitational pressure is high. This might be the case of Jupiter, whose proportion of hydrogen is about 90%. There are also speculations suggesting that the high magnetic eld of Jupiter is due to persistent currents related to the superconducting phase [5]. Metallization and superconductivity of hydrogen has puzzled scientists for decades, and the community is trying to answer several questions. For instance, what is the structure of hydrogen at very high pressures? Or a more general one: what is the maximum Tc a phonon-mediated superconductor can have [6]? A great experimental e ort has been carried out pursuing metallic hydrogen and trying to answer the questions above; however, the characterization of solid phases of hydrogen is a hard task. Achieving the high pressures needed to get the sought phases requires advanced technologies. Diamond anvil cells (DAC) are commonly used devices. These devices consist of two diamonds with a tip of small area; for this reason, when a force is applied, the pressure exerted is very big. This pressure is uniaxial, but it can be turned into hydrostatic pressure using transmitting media. Nowadays, this method makes it possible to reach pressures higher than 300 GPa, but even at this pressure hydrogen does not show metallic properties. A recently developed technique that is an improvement of DAC can reach pressures as high as 600 GPa [7], so it is a promising step forward in high pressure physics. Another drawback is that the electronic density of the structures is so low that X-ray di raction patterns have low resolution. For these reasons, ab initio studies are an important source of knowledge in this eld, within their limitations. When treating hydrogen, there are many subtleties in the calculations: as the atoms are so light, the ions forming the crystalline lattice have signi cant displacements even when temperatures are very low, and even at T=0 K, due to Heisenberg's uncertainty principle. Thus, the energy corresponding to this zero-point (ZP) motion is signi cant and has to be included in an accurate determination of the most stable phase. This has been done including ZP vibrational energies within the harmonic approximation for a range of pressures and at T=0 K, giving rise to a series of structures that are stable in their respective pressure ranges [8]. Very recently, a treatment of the phases of hydrogen that includes anharmonicity in ZP energies has suggested that relative stability of the phases may change with respect to the calculations within the harmonic approximation [9]. Many of the proposed structures for solid hydrogen have been investigated. Particularly, the Cmca-4 structure, which was found to be the stable one from 385-490 GPa [8], is metallic. Calculations for this structure, within the harmonic approximation for the ionic motion, predict a Tc up to 242 K at 450 GPa [10]. Nonetheless, due to the big ionic displacements, the harmonic approximation may not su ce to describe correctly the system. The aim of this work is to apply a recently developed method to treat anharmonicity, the stochastic self-consistent harmonic approximation (SSCHA) [11], to Cmca-4 metallic hydrogen. This way, we will be able to study the e ects of anharmonicity in the phonon spectrum and to try to understand the changes it may provoque in the value of Tc. The work is structured as follows. First we present the theoretical basis of the calculations: Density Functional Theory (DFT) for the electronic calculations, phonons in the harmonic approximation and the SSCHA. Then we apply these methods to Cmca-4 hydrogen and we discuss the results obtained. In the last chapter we draw some conclusions and propose possible future work.