Search for dissertations about: "ab initio density functional theory"
Showing result 1 - 5 of 122 swedish dissertations containing the words ab initio density functional theory.
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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. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Abstract : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. READ MORE
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3. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory
Abstract : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. READ MORE
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4. Ab initio studies of advanced functional materials with complex magnetism
Abstract : For centuries, magnetism of materials has been an inevitable part of human civilization. Only in the last century, the mysteries of magnetism started to unfold thanks to the development of quantum theory of solids. READ MORE
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5. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE