Sökning: "First-Principles"

Visar resultat 1 - 5 av 280 avhandlingar innehållade ordet First-Principles.

  1. 1. Describing interstitials in close-packed lattices : first-principles study

    Författare :Noura Al-Zoubi; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Condensed matter physics; Kondenserade materiens fysik;

    Sammanfattning : .... LÄS MER

  3. 2. Polar molecules in crystalline and surface environments : From first principles

    Författare :Maria Alfredsson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Sammanfattning : With the knowledge of the composition and structure of a chemical system, be it a molecule, a two-dimensional surface or a three-dimensional crystal, it is now possible to predict the specific properties of the compound under consideration via computational studies. Molecular and periodic Hartree-Fock and DFT calculations have been used as a tool to study polar molecules and how their properties respond to the molecular environment in a crystal or on an ionic surface. LÄS MER

  4. 3. Structural and magnetic disorder in crystalline materials : a first principles study

    Författare :Davide Gambino; Björn Alling; Pavel Korzhavyi; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. LÄS MER

  5. 4. Catalytic Water Production from First-Principles Calculations

    Författare :Gustav Karlberg; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; platinum; Monte Carlo; first-principles; hydroxyl; transition metals; density functional theory DFT ; Metropolis; oxygen; water; water production reaction; hydrogen;

    Sammanfattning : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. LÄS MER

  7. 5. Materials Design from First Principles : stability and magnetism of nanolaminates

    Författare :Martin Dahlqvist; Johanna Rosén; Nicola Spaldin; Linköpings universitet; []
    Nyckelord :;

    Sammanfattning : In this thesis, first-principles calculations within density functional theory are presented, with a principal goal to investigate the phase stability of so called Mn+1AXn (MAX) phases. MAX phases are a group of nanolaminated materials comprised of a transition metal (M), a group 12-16 element (A), and carbon or nitrogen (X). LÄS MER