Sökning: "Cecilia Århammar"

Hittade 2 avhandlingar innehållade orden Cecilia Århammar.

1. 1. Study of solid oxide systems from first principles calculations : energetics and magnetic properties of native defects and dopants in ZrO2 and MgO

   Författare :Cecilia Århammar; Rajeev Ahuja; KTH; []
   Nyckelord :;

   Sammanfattning : .... LÄS MER

3. 2. 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