Sökning: "electronic structure theory"

Visar resultat 1 - 5 av 413 avhandlingar innehållade orden electronic structure theory.

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

    Författare :Jochen Rohrer; Chalmers tekniska högskola; []
    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

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

    Författare :Iulia Emilia Brumboiu; Barbara Brena; Biplab Sanyal; Olle Eriksson; Jakob Schiøtz; Uppsala universitet; []
    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

  4. 3. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation

    Författare :Carlos Ortiz; Olle Eriksson; Mattias Klintenberg; Richard A. London; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Condense matter theory; electronic structure; quasiparticles; GW theory; molecular dynamics; Boltzmann transport; electron transport; impact ionization; structural damage; dielectric response; structural biology; radiation detectors; scintillators; positron emission tommography; Electronic structure; Elektronstruktur; Semiconductor physics; Halvledarfysik; Biological physics; Biologisk fysik; Critical phenomena phase transitions ; Kritiska fenomen fasövergångar ; Functional materials; Funktionella material; Materiefysik; Physics of Matter;

    Sammanfattning : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. LÄS MER

  5. 4. Electronic Transport in Strained Materials

    Författare :Thomas Dziekan; Susanne Mirbt; Olle Eriksson; Per Hyldgaard; Uppsala universitet; []
    Nyckelord :Physics; Conductivity; Strain; Transport; Boltzmann theory; Transition metal; Hydrogen loading; Electronic structure; Density functional theory; Bulk material; Multilayer; Fysik;

    Sammanfattning : In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.In transition metals trends are reproduced without adjustable parameters. LÄS MER

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

    Författare :Petros Souvatzis; Olle Eriksson; Anna Delin; Dario Alfé; Uppsala universitet; []
    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.... LÄS MER