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Theoretical description of low-energy excitations in nanostructures as probed by fast electrons
(2019-05-17)
En esta tesis, se describe teóricamente cómo los haces de electrones rápidos enfocados interactúan con excitaciones de baja energía de interés en el campo de la nanofotónica: fonones ópticos, vibraciones moleculares, ...
Magnetic properties of Co on different environments
(2019-11-04)
We combine density functional theory (DFT) calculations and a multiorbital many-body Hamiltonian approach to shed light on magnetic properties of Co adsorbed on h-BN depending on the adsorption site. These methods reveal ...
Charge and spin transport in graphene devices
(2015-06-05)
El grafeno es una capa bidimensional (2D) de átomos de carbono conectadospor enlaces ¿¿¿¿2. Electrónicamente el grafeno es un semi-metal sin bandaprohibida con una relación de dispersión lineal para bajas densidades ...
Theory and simulation of the optical response of novel nanomaterials from visible to terahertz
(2015-07-09)
Los avances tecnológicos ocurridos a partir del siglo XVI han permitido explorar tanto
el mundo microscópico como el macroscópico, gracias al desarrollo de dispositivos
basados en lentes y espejos, desconocidos hasta ...
Theoretical characterization in the functionalization and design of low dimensional systems: carbon transition metal nanostructures and phosphorene isoelectronic compounds
(2017-06-30)
El trabajo de esta tesis consiste en el estudio teórico mediante cálculos computacionalesbasados en la teoría del funcional de la densidad (DFT) de las propiedades electrónicas ymagnéticas de nanomateriales. Dentro de los ...
Modeling linear and non-linear light-matter interactions: from classical to atomistic nanoplasmonics
(2017-09-04)
In the last years, nanoplasmonics has become an important research field in the realm of light-matterinteractions due to the wide range of applications. Driven by the interaction of electromagnetic radiationon nanostructures, ...
Structural relaxation and chain dynamics in polymer melts : a computational investigation on the role of the intramolecular barriers
(Servicio Editorial de la Universidad del País Vasco/Euskal Herriko Unibertsitatearen Argitalpen Zerbitzua, 2011-04-08)
En este trabajo presentamos un estudio sobre el efecto de las barreras intramoleculares en distintos aspectos de los procesos dinámicos en polímeros semiflexibles de longitud corta ("non-entangled"). El trabajo se divide ...
First-principles study of the electronic and magnetic properties of defective carbon nanostructures
(2012-04-12)
Using ab initio calculations we habe carried out an extensive study of the electronic and magnetic propeerties of defects and impurities in graphene and carbon nanotubes. In particular, we have focused on the following ...
Density-potential mapping in the standard and quantum electrodynamical time-dependent density functional theory
(2015-10-30)
This thesis is devoted to the formulation and implications of the time-dependent density functional theory (TDDFT). The work is divided into two main parts. In the first part we develop rigorous theorems for the density-potential ...
Charge and spin transport in nanoscale devices
(2015-12-22)