Search for dissertations about: "band structure calculations"

Showing result 1 - 5 of 128 swedish dissertations containing the words band structure calculations.

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

    Author : Jochen Rohrer; Chalmers tekniska högskola; []
    Keywords : 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;

    Abstract : 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. READ MORE

  4. 2. Electronic Structure Calculations: Materials with Weak and Strong Correlations

    Author : Krister Karlsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; photoemission spectroscopy; band structure calculations;

    Abstract : This thesis is devoted to studies of various electronic properties which can be extracted from photoemission spectroscopy. Both weakly and strongly correlated systems are discussed, ranging from free electron metal surfaces to strongly correlated copper oxide compounds. READ MORE

  5. 3. Electronic Structure Calculations of Point Defects in Semiconductors

    Author : Andreas Höglund; Susanne Mirbt; Alison Mainwood; Uppsala universitet; []
    Keywords : Physics; electronic structure calculations; point defects; semiconductor; formation energy; equilibrium solubility limit; thermodynamic equilibrium concentration; transfer levels; negative-U; 110 surface; diffusion; activation energy; solar cells; Fysik;

    Abstract : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. READ MORE

  6. 4. Structure and stability trends in the platinum metal-silicon systems

    Author : Kenneth Göransson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Transition metal silicides; electronic band structure; monosilicides; FeSi structure type; MnP structure type; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Abstract : The stability of group 8-10 silicides has been studied by LMTO-ASA band structurecalculations. In the Rh-Si and Ir-Si systems the lowest calculated heat of formation isfound in compounds near the equiatomic composition. READ MORE

  7. 5. Electronic Structure of Some Zincblende Semiconductor Surfaces

    Author : Yousef Omar Khazmi; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; CdTe; valence band; InP; tight-binding; core level; superlattice; surface; Green s function; adsorbates; semiconductor; GaAs; photoemission; electronic structure;

    Abstract : The main aim of this thesis is to study and understand the surface electronic structure of compound semiconductors (ex. GaAs, InP, ..etc. READ MORE