Search for dissertations about: "Ab Initio"
Showing result 1 - 5 of 317 swedish dissertations containing the words Ab Initio.
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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. Molecular Electronics : Insight from Ab-Initio Transport Simulations
Abstract : 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. 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. 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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5. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE