Point defects in silicon, first-principles calculations

Native defects, vacancies and self-interstitials, play a fundamental role in determining mechanical and electronic properties of silicon materials used for electronics devices. The important phenomena include diffusion of dopant impurities and formation of extended defects. First-principles calculations of electronic and ionic structures of the native defects have turned out to be very demanding. In this paper, results of recent pseudopotential-plane-wave calculations within the supercell approximation are reviewed. Vacancies, self-interstitials as well as common dopant impurities are dealt with.