Sökning: "Ab-initio"
Visar resultat 6 - 10 av 329 avhandlingar innehållade ordet Ab-initio.
6. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
Sammanfattning : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. LÄS MER
7. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations
Sammanfattning : In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method. Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. LÄS MER
8. Materials Design from ab initio Calculations
Sammanfattning : This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. LÄS MER
9. The water molecule in gaseous, liquid and solid surroundings : an ab initio molecular dynamics study
Sammanfattning : .... LÄS MER
10. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER