Local chemistry of Al and P impurities in silica

Jesper Lægsgaard, Kurt Stokbro

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    Abstract

    The local structure around Al and P impurities in silica is investigated using density-functional theory. Two distinct cases are considered: impurities substituting for a Si atom in alpha quartz, and impurities implanted in a stoichiometric alpha-quartz crystal. Both impurity elements are found to have similar stable substitutional configurations; however, when they are implanted the geometries are quite different: While P prefers to stay in the interstitial region, Al tends to substitute for a Si atom, which in this way is forced into the interstitial region. The underlying chemical origin of the differences is revealed by an analysis of the electronic impurity levels, and the results clarify previous experimental data.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume61
    Issue number19
    Pages (from-to)12590-12593
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2000

    Bibliographical note

    Copyright (2000) American Physical Society

    Keywords

    • ELECTRONIC-PROPERTIES
    • GENERALIZED-GRADIENT-APPROXIMATION
    • VITREOUS SILICA
    • PHOSPHORUS
    • ION-IMPLANTATION
    • DENSITY FUNCTIONAL FORMALISM
    • PHASE-TRANSITIONS
    • QUARTZ
    • GLASS
    • SPIN-DENSITY

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