Sökning: "Steven Louie"

Hittade 1 avhandling innehållade orden Steven Louie.

  1. 1. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies

    Författare :Cecilia Århammar; Rajeev Ahuja; Steven Louie; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; oxides; GW; Condensed matter physics; Kondenserade materiens fysik; Magnetism; Magnetism; Defects and diffusion; Defekter och diffusion;

    Sammanfattning : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. LÄS MER