Sökning: "Ab initio study"
Visar resultat 1 - 5 av 147 avhandlingar innehållade orden Ab initio study.
1. Defects and Impurities in CdTe : An ab Initio Study
Sammanfattning : In this thesis defects and impurities in CdTe have been studied with ab initio methods. CdTe is a II-VI semiconductor with many important applications such as γ- and X-ray detectors, solar cells and medical imaging. LÄS MER
2. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials
Sammanfattning : This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. LÄS MER
3. 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
4. Molecular Electronics : Insight from Ab-Initio Transport Simulations
Sammanfattning : This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. LÄS MER
5. The water molecule in gaseous, liquid and solid surroundings : an ab initio molecular dynamics study
Sammanfattning : .... LÄS MER
