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Visar resultat 1 - 5 av 329 avhandlingar som matchar ovanstående sökkriterier.
1. 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
2. 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
3. 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
4. Exploring magnetocaloric materials by ab-initio methods
Sammanfattning : This thesis explores the characterization of magnetocaloric materials from first-principles calculations, emphasizing entropy variation associated with the magnetocaloric effect. The study happens in the context of the search for new magnetocaloric materials to be applied in domestic magnetic refrigerators, as environmentally friendly and energy-efficient alternatives to conventional vapor-compression devices. LÄS MER
5. Ab initio modelling of alkali-ion battery electrolyte properties
Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER
