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Found 3 essays matching the above criteria.
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1. A Study of Atomic Diffusion from First Principles Theory
University essay from Uppsala universitet/MaterialteoriAbstract : In this work Density Functional Theory and the Nudged Elastic Band method are used to calculate energy barriers to study atomic diffusion. Diffusion is one of the processes that leads to non ideal experimental conditions such as defects or not sharp enough interfaces. READ MORE
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2. Electronic Properties of Correlated Systems
University essay from Uppsala universitet/Institutionen för fysik och astronomiAbstract : The aim of this project is to become familiar with the Hubbard-corrected energy functionals used in density functional theory, which are needed to describe the electronic properties of strongly correlated systems. This study focuses on two systems, gadolinium and nickel oxide, as examples of a lanthanide and a transition metal oxide, respectively, for which the conventional approaches to Density Functional Theory such as Local Density Approximationor Generalized Gradient Approximation fail. READ MORE
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3. Tight Binding Modelling of Materials
University essay from Uppsala universitet/MaterialteoriAbstract : In this project, a parametrized tight binding (TB) code is developed in order to describe the essential physics of real materials using a minimal model. We have used this code to compute the band structure of different materials where the primary inputs are the hopping parameters, obtained from a Nth ordermuffin-tin orbital (NMTO) method. READ MORE
