Lattice Vacancies and Diffusion Processes in Crystalline Silicon: a First-Principle Molecular Dynamics Study

This thesis is organized as follows: • In chapter 2, our present understanding of the silicon vacancy and of the self-diffusion process is shortly reviewed. • In chapter 3 the First Principles Molecular Dynamics method is illustrated and discussed. • In chapter 4 the method used to compute the vacancy concentration is exposed. • In chapter 5 the results of calculations of the vacancy concentration and of the vacancy induced self-diffusion are exposed and compared with the available experimental data. • In the last chapter we present our conclusions.