Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 4 of 4 for “"first-principles modelling"”.
-
First principles modelling of tunnel field-effect transistors based on heterojunctions of strained Germanium/InGaAs alloys
… details of the interface structure. <br/><br/>First-principles calculations were performed to obtain the band alignments of the simpler Ge/GaAs system. The difference of the Ge and GaAs band gaps, calculated at Many-Body Perturbation Theory (MBPT) level, is added to the potential line-up of a …
-
Crystal structure prediction for rechargeable battery anodes
… made across several promising phase diagrams. Firstly, the foundations of first-principles modelling of rechargeable batteries and the methods of crystal structure prediction are introduced. Results on phosphorous conversion anodes for sodium- and potassium-ion batteries are then presented and …
-
Effect of microstructural constituents on hydrogen diffusion in multiphase alloys
… sites. In recent years however, advances in first principles modelling have enabled the determination of trapping energies, enabling the identification of the correlations between the density of microstructural features and the resulting density of hydrogen trapping sites. Multiphase, …
-
Geochemical Insights into Earth Materials from Quantum Mechanical Computation
… iodine and fluorine, into calcium carbonate are first presented. The incorporation of iodine into each of the three polymorphs of CaCO3 – calcite, aragonite and vaterite, is compared using first-principles computational simulation. In each case iodine is most easily accommodated as iodate (IO3) …