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

Giant diamagnetism of gold nanorods

The presence of giant diamagnetism in Au nanorods, NRs, is shown to be a possible consequence of field induced currents in the surface electrons. The distance, Delta , between quantum surface energy levels has been calculated as a function of the NRs radius. Note that those electrons occupying states for which Delta > k(B)T are steadily orbiting with constant orbital moment. The diamagnetic response induced when a field is turned on remains constant during the time the field is acting. As the NRs radius increases, Delta decreases and accordingly the electron fraction available to generate constant currents decreases, consequently the surface diamagnetic susceptibility decreases towards its bulk value. The surface electronic motion induced by the axial applied field on electrons confined into a cylindrical surface accounts with extremely good quantitative agreement for the giant diamagnetism recently measured and reported.

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.

Quantum ricochets: surface capture, release and energy loss of fast ions hitting a polar surface at grazing incidence

A diffraction mechanism is proposed for the capture, multiple bouncing and final escape of a fast ion (keV) impinging on the surface of a polarizable material at grazing incidence. Capture and escape are effected by elastic quantum diffraction consisting of the exchange of a parallel surface wave vector G= 2p/ a between the ion parallel momentum and the surface periodic potential of period a. Diffraction- assisted capture becomes possible for glancing angles F smaller than a critical value given by Fc 2- 2./ a-| Vim|/ E, where E is the kinetic energy of the ion,. = h/ Mv its de Broglie wavelength and Vim its average electronic image potential at the distance from the surface where diffraction takes place. For F< Fc, the ion can fall into a selected capture state in the quasi- continuous spectrum of its image potential and execute one or several ricochets before being released by the time reversed diffraction process. The capture, ricochet and escape are accompanied by a large, periodic energy loss of several tens of eV in the forward motion caused by the coherent emission of a giant number of quanta h. of Fuchs- Kliewer surface phonons characteristic of the polar material. An analytical calculation of the energy loss spectrum, based on the proposed diffraction process and using a model ion-phonon coupling developed earlier (Lucas et al 2013 J. Phys.: Condens. Matter 25 355009), is presented, which fully explains the experimental spectrum of Villette et al (2000 Phys. Rev. Lett. 85 3137) for Ne+ ions ricocheting on a LiF(001) surface.

Helmholtz Fermi surface harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals

We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface (FS) of metallic materials. The method introduces a set of numerically calculated generalized orthonormal functions which are the solutions of the Helmholtz equation defined on the FS. Noteworthy, many properties of our proposed basis set are also shared by the FS harmonics introduced by Philip B Allen (1976 Phys. Rev. B 13 1416), proposed to be constructed as polynomials of the cartesian components of the electronic velocity. The main motivation of both approaches is identical, to handle anisotropic problems efficiently. However, in our approach the basis set is defined as the eigenfunctions of a differential operator and several desirable properties are introduced by construction. The method is demonstrated to be very robust in handling problems with any crystal structure or topology of the FS, and the periodicity of the reciprocal space is treated as a boundary condition for our Helmholtz equation. We illustrate the method by analysing the free-electron-like lithium (Li), sodium (Na), copper (Cu), lead (Pb), tungsten (W) and magnesium diboride (MgB2)

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.