Defects and Diffusion: First- Principles Modeling

摘要

The combination of first-principles electronic structure calculations and kinetic theory are discussed in the context of the defect simulations for nanoscale and mesoscale phenomena. Total energies, atomic geometries, electronic structures, ionization levels, and activation energies of migration and isomerization are obtained for a variety of defects using accurate first-principles methods. These results are used for the mesocale dynamical simulations, where a set of differential equations based on robust theory of reaction kinetics are formulated and then numerically integrated. The case of oxygen dissolved in crystalline silicon is discussed as an example.