Sökning: "ab-initio methods"
Visar resultat 1 - 5 av 113 avhandlingar innehållade orden ab-initio methods.
1. 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
2. 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
3. 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
4. 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
5. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER