Search for dissertations about: "first principles electronic structure calculations"
Showing result 1 - 5 of 80 swedish dissertations containing the words first principles electronic structure calculations.
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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. First principles calculations of perovskites structural properties
Abstract : .... 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. First principles methods for electronic structure calculations of solids
Abstract : A straightforward gradient expansion of the exchange energy of a perturbed electron gas is performed. Studied perturbations range from very weak to those that produce, e.g., a silicon-like band structure with a band gap. READ MORE
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5. Quantum aspects of hydrogen in metals and oxides from density-functional calculations
Abstract : Atomic hydrogen dissolved in a solid or adsorbed on a solid surfacedisplays many remarkable features, and is a subject ofgreat technological interest.An increased understanding of hydrogen/solid systems can supportthe development of areas as diverse asproton exchange membranes for fuel cells,heterogeneous catalysis, and growth of semiconductor devices. READ MORE