title: Mechanisms of diffusion of boron impurities in SiO2.
abstract: We report first-principle total-energy calculations that clarify mechanisms of boron diffusion in SiO2. We find that a B atom takes a variety of stable and metastable geometries depending on its charge state. We also find that atomic rearrangements during the diffusion manifest a wealth of bonding feasibility in SiO2 and that the calculated activation energy agrees with the experimental data available. Recombination enhanced diffusion is also proposed.
authors.affiliation: Institute of Physics, University of Tsukuba, Tennodai, Tsukuba 305-8571, Japan.
authors.forename: Minoru
authors.initials: M
authors.lastname: Otani
authors.forename: Kenji
authors.initials: K
authors.lastname: Shiraishi
authors.forename: Atsushi
authors.initials: A
authors.lastname: Oshiyama