Search for dissertations about: "First-principle"
Showing result 1 - 5 of 58 swedish dissertations containing the word First-principle.
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1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations
Abstract : This work deals with interpretation of experimental surface spectroscopic data with the aid of first-principle calculations. Surface infrared reflection-absorption spectra as well as spectra from the electron spectroscopic methods photoemission and X-ray absorption are considered. READ MORE
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2. First Principle Studies of Functional Materials : Spintronics, Hydrogen Storage and Cutting Tools
Abstract : The properties of functional materials have been studied with density functional theory. The first type of materials that have been investigated is the so called diluted magnetic semiconductors. It is a new class of materials that could offer enhanced functionality by making use of spin in addition to the charge of the electron. READ MORE
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3. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology
Abstract : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. READ MORE
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4. Nitrogen and Water in High Temperature Corrosion - Insights from First Principle Calculations
Abstract : Service life-time of alloys used in high temperature applications is often limited by corrosion. FeCrAl(Re) alloys are partially designed to form a protective α-alumina oxide scale at elevated temperatures in order to mitigate further oxidation. READ MORE
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5. Mechanistic Approach to Corrosion of Zirconium by Water - A First Principle Study
Abstract : Zirconium and zirconium oxides are of major technological importance. There are broad applications for these materials, from fuel cell electrolyte to semiconductors and in hip-implants. In nuclear power plants, zirconium alloys are widely used as cladding material to contain the fission fuel in the reactor cores. READ MORE