Sökning: "electronic structure"

Visar resultat 1 - 5 av 1607 avhandlingar innehållade orden electronic structure.

  1. 1. Formation stability and electronic structure of surfaces and interfaces from first principles

    Författare :Jochen Rohrer; [2010]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; band structure; van der Waals interaction; electronic structure; graphane; graphene; atomic structure; growth; thin film; interface; density functional theory; CVD; Alumina; nucleation;

    Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER

  2. 2. The Electronic Structure of Organic Molecular Materials Theoretical and Spectroscopic Investigations

    Detta är en avhandling från Uppsala : Uppsala University, Department of Physics and Astronomy

    Författare :Iulia Emilia Brumboiu; Barbara Brena; Biplab Sanyal; Olle Eriksson; Jakob Schiøtz; [2014]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; materials theory; electronic structure; photoelectron spectroscopy; near-edge X-ray absorption fine structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Materialvetenskap; Materials Science;

    Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER

  3. 3. Photoelectron Spectroscopy on Atoms, Molecules and Clusters The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Torbjörn Rander; Uppsala universitet.; [2007]
    Nyckelord :Atomic and molecular physics; Free clusters; Electron spectroscopy; Doped clusters; Laser excitation; Alkali metals; Electronic structure; Geometric structure; X-ray photoelectron spectroscopy XPS ; Resonant Auger spectroscopy RAS ; Near-threshold x-ray absorption fine structure NEXAFS ; Ultraviolet photoelectron spectroscopy UPS ; Detuning; Ultra-fast dissociation UFD ; Sodium; Potassium; Oxygen; Bromomethane; Argon; Xenon; Krypton; Molecular field splitting; Core hole lifetime; Core excitation; Atom- och molekylfysik;

    Sammanfattning : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. LÄS MER

  4. 4. New Materials for Spintronics Electronic structure and magnetism

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Ronny Knut; Olof Karis; Biplab Sanyal; Hermann Durr; [2012]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Spintronics; X-ray photoemission; XPS; XMCD; XAS; magnetic semiconductors; HIKE; HAXPES; multilayer; monte carlo; magnetism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : Materials exhibiting new functionalities due to interdependent electric (e.g. conductivity) and magnetic properties are potentially interesting for spintronics applications. LÄS MER

  5. 5. Electronic Structure and Lattice Dynamics of Elements and Compounds

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Petros Souvatzis; Uppsala universitet.; [2007]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Atomic and molecular physics; electronic structure; lattice dynamics; first-principles theory; self-consistent lattice dynamical calculation; elasticity; super plasticity; electronic topological transition; equation of state; Atom- och molekylfysik;

    Sammanfattning : The elastic constants of Mg(1-x)AlxB2 have been calculated in the regime 0<x<0.25. The calculations show that the ratio, B/G, between the bulk- and the shear-modulus stays well below the empirical ductility limit, 1. LÄS MER