Ab-initio study of fully relaxed divacancies in GaAs

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

1996-02-15

Department

Department of Applied Physics

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Mcode

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Language

en

Pages

7
3813-3819

Series

PHYSICAL REVIEW B, Volume 53, issue 7

Abstract

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.

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Keywords

electron structure, semiconductors

Other note

DOI

10.1103/PhysRevB.53.3813

Citation

Pöykkö , S , Puska , M J & Nieminen , R M 1996 , ' Ab-initio study of fully relaxed divacancies in GaAs ' , Physical Review B , vol. 53 , no. 7 , pp. 3813-3819 . https://doi.org/10.1103/PhysRevB.53.3813

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https://urn.fi/URN:NBN:fi:aalto-201805222481

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[article-cris] Perustieteiden korkeakoulu / SCI