Search for dissertations about: "electronic structure theory"
Showing result 1 - 5 of 413 swedish dissertations containing the words electronic structure theory.
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1. Formation stability and electronic structure of surfaces and interfaces from first principles
Abstract : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. READ MORE
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2. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Abstract : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. READ MORE
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3. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation
Abstract : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. READ MORE
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4. Electronic Transport in Strained Materials
Abstract : In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.In transition metals trends are reproduced without adjustable parameters. READ MORE
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5. Electronic Structure and Lattice Dynamics of Elements and Compounds
Abstract : The elastic constants of Mg(1-x)AlxB2 have been calculated in the regime 0.... READ MORE