Search for dissertations about: "ab-initio calculations"
Showing result 1 - 5 of 216 swedish dissertations containing the words ab-initio calculations.
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1. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials
Abstract : 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. READ MORE
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2. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations
Abstract : 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. READ MORE
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3. 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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4. 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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5. 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