Ab-initio study of fully relaxed divacancies in GaAs

S. Pöykkö, M.J. Puska, R.M. Nieminen

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We report calculations of the electronic and atomic structures of neutral and charged divacancies in GaAs using the first-principles Car-Parrinello method. It is found that the divacancy relaxes inwards in all charge states (2-,1-,0,1+) studied. The defect-induced electron levels lie in the lower half of the fundamental band gap. The doubly negative divacancy is the most stable one for nearly all values of the electron chemical potential within the band gap. The deep-level electron density is localized at the Ga-vacancy end of the divacancy and the ionic relaxation is stronger there than at the As-vacancy end. We have also calculated the thermodynamic concentrations for several different native defects in GaAs, and the implications for self-diffusion are discussed.
Original languageEnglish
Pages (from-to)3813-3819
Number of pages7
JournalPhysical Review B
Issue number7
Publication statusPublished - 15 Feb 1996
MoE publication typeA1 Journal article-refereed


  • electron structure
  • semiconductors

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