Sökning: "functional structure"
Visar resultat 6 - 10 av 1528 avhandlingar innehållade orden functional structure.
6. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
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
7. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials
Sammanfattning : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. LÄS MER
8. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER
9. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER
10. Magnetism and Structure in Metallic Multilayers
Sammanfattning : The interplay between magnetism and structure has been studied in magnetic multilayers by electronic structure calculations based on density functional theory and analyzed in terms of models. The main ideas behind the Korringa-Kohn-Rostocker Green’s function method are described and the implementation of the coherent potential approximation is outlined. LÄS MER
