HYDROGEN DIFFUSION ON SI(001) STUDIED WITH THE LOCAL-DENSITY APPROXIMATION AND TIGHT-BINDING

As computational power increases, it becomes easier to model complex r eactions. It is important to understand where the limitations of diffe rent modelling methods he, and what each can be used for. The diffusio n of hydrogen on the Si(001) surface is presented, studied with the lo cal density approximation (LDA) to density functional theory (DFT) and tight binding. A new parametrization for tight binding is presented, and its fitting described. Tight binding is found to describe the diff usion reaction well, once a correction has been applied.