Sökning: "Band structure"

Visar resultat 1 - 5 av 430 avhandlingar innehållade orden Band structure.

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

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

    Sammanfattning : 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. LÄS MER

  4. 3. Electronic Structure of Some Zincblende Semiconductor Surfaces

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

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

  5. 4. On protein structure, function and modularity from an evolutionary perspective

    Författare :Robert Pilstål; Björn Wallner; Maria Sunnerhagen; Mauno Vihinen; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; bioinformatics; structure; biology; intrinsical; disorder; protein; sequence; evolution; mutation; epistasis; function; allostery; dynamics; simulation; prediction; graph; network; bioinformatik; struktur; biologi; strukturbiologi; intrinsiellt; oordnad; protein; sekvens; evolution; mutation; epistasis; funktion; allosteri; dynamik; simulation; prediktion; graf; nätverk;

    Sammanfattning : We are compounded entities, given life by a complex molecular machinery. When studying these molecules we have to make sense of a diverse set of dynamical nanostructures with wast and intricate patterns of interactions. LÄS MER

  7. 5. Structural, Electronic and Mechanical Properties of Advanced Functional Materials

    Författare :Muhammad Ramzan; Rajeev Ahuja; S. K. Saxena; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; Hydrogen storage; Rechargeable batteries; Amorphization; Electronic structure; Crystal strcuture; Molecular dynamics; Diffusion; Intercalation voltage; High pressure; MAX phases; Mechanical properties; Optical properties; Phase change memory; Spintronics; Magnetism; Correlation effects; Band structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage. LÄS MER