Search for dissertations about: "ab initio calculations"
Showing result 1 - 5 of 214 swedish dissertations containing the words ab initio calculations.
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1. 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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2. 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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3. 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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4. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology
Abstract : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. READ MORE
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5. 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