First-principles calculation of positron states and annihilation at defects in semiconductors

I Makkonen, Mikko Hakala, M. J Puska

    Research output: Contribution to journalArticleScientificpeer-review


    Electronic structure calculations are a valuable tool in the analysis of positron annihilation experiments. Calculations predict measured quantities such as positron lifetimes and momentum distributions of annihilating electron-positron pairs corresponding to vacancy-type defects trapping effectively free positrons. In this work we present a scheme for the calculation of momentum distributions of annihilating electron-positron pairs using the density-functional theory. Valence electron states and the potential are described by using the projector augmented-wave method and plane-wave expansions. Free atom wave functions are used for core electrons. The corresponding positron states are solved by a real-space calculation method. We present also some recent examples of the application of the scheme to studying vacancy-type defects in semiconductors.
    Original languageEnglish
    JournalPhysica. B, Condensed Matter
    Pages (from-to)971-974
    Number of pages4
    Publication statusPublished - 2006
    MoE publication typeA1 Journal article-refereed

    Fields of Science

    • 114 Physical sciences

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