Microscopic structure of oxygen defects in gallium arsenide

Marko Pesola, Juhani von Boehm, V. Sammalkorpi, T. Mattila, R.M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)
11 Downloads (Pure)


Accurate total-energy pseudopotential methods are used to study the structures, binding energies, and local vibrational modes of various models for the Ga-O-Ga defect in GaAs. We find that the previously proposed models, OAs (an off-centered substitutional oxygen in arsenic vacancy) and OI (an oxygen atom occupying a tetrahedral interstitial site), are inconsistent with experimental data. We introduce a model, (AsGa)2−OAs (two arsenic antisites and one off-centered substitutional oxygen in arsenic vacancy), the properties of which are in excellent agreement with experimental characterizations.
Original languageEnglish
Pages (from-to)R16267-R16270
JournalPhysical Review B
Issue number24
Publication statusPublished - 1999
MoE publication typeA1 Journal article-refereed


  • GaAs
  • oxygen defects
  • structure

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