Search for dissertations about: "ab-initio methods"
Showing result 1 - 5 of 113 swedish dissertations containing the words ab-initio methods.
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1. Exploring magnetocaloric materials by ab-initio methods
Abstract : 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. READ MORE
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2. Defects and Impurities in CdTe : An ab Initio Study
Abstract : 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. READ MORE
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3. Ab initio modelling of alkali-ion battery electrolyte properties
Abstract : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. READ MORE
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4. Materials Design from ab initio Calculations
Abstract : 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. READ MORE
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5. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Abstract : 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. READ MORE
