Search for dissertations about: "optical calculations with density functional theory"
Showing result 1 - 5 of 38 swedish dissertations containing the words optical calculations with density functional theory.
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1. Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations
Abstract : In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. READ MORE
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2. Gaps, Traps and Lattices - Correlations in Small Quantum Systems
Abstract : This dissertation investigates properties of two-dimensional many-body systems. Studies are performed using the Spin-Density Functional Theory with the Local Spin-Density Approximation, and numerical exact diagonalization. READ MORE
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3. Calculations of Clean and Adsorbate Covered Metal Surfaces and their Core-Level Photoemission Spectra
Abstract : The present thesis is concerned with the theoretical study of x-ray photoemission spectra from clean and adsorbate-covered metal surfaces. The main tool is ab initio density functional (DFT) total energy calculations. READ MORE
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4. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments
Abstract : This thesis concerns clean and adsorbate covered metal surfaces and surface alloys. These systems have been studied using theoretical and experimental methods. In the first part of the thesis, the different techniques that have been utilized in this work are presented, and the included publications are summarized. READ MORE
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5. Electronic Structure and Optical Properties of Solar Energy Materials
Abstract : In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. READ MORE
