Search for dissertations about: "electronic-structure calculations"
Showing result 1 - 5 of 225 swedish dissertations containing the words electronic-structure calculations.
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1. Electronic Structure of Some Zincblende Semiconductor Surfaces
Abstract : The main aim of this thesis is to study and understand the surface electronic structure of compound semiconductors (ex. GaAs, InP, ..etc. READ MORE
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2. Parallelization of dynamic algorithms for electronic structure calculations
Abstract : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. READ MORE
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3. Electronic Structure Calculations of Point Defects in Semiconductors
Abstract : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. READ MORE
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4. Reactivity of Transition-Metal Compounds from Electronic Structure
Abstract : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. READ MORE
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5. Modeling hybrid halide perovskites for solar cell applications : Simulations of electronic structure and X-ray spectroscopy
Abstract : Over the past 13 years, perovskites have become a very promising candidate in the search for cheap and effective photovoltaic materials for solar cells. Perovskite solar cell power conversion efficiency has increased from 3. READ MORE