Microscopic theory of atomic diffusion mechanisms in silicon

Self-interstitials in Si are known to migrate athermally at very low temperatures (-4 K). In contrast, at hightemperatures (1100-1600 K), self-diffusion has an activation energy of -5 eV. We describe results of self-consistent Green's-function total energy calculations which, for the first time, provide detailed microscopic understanding of the mechanisms underlying these phenomena and reconcile the contrasting low- and high-temperature data. © 1984 Elsevier Science Ltd. All rights reserved.