Self-vacancies in gallium arsenide: An ab initio calculation

Fadwa El-Mellouhi, Normand Mousseau

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good agreement with recent experimental and ab initio calculation and provide a complete description of the relaxation geometry and energetic for various charge states of vacancies from both sublattices. Gallium vacancies are stable in the 0, 2, -2, -3 charge states, but V Ga -3 remains the dominant charge state for intrinsic and n-type GaAs, confirming results from positron annihilation. Interestingly, arsenic vacancies show two successive negative-U transitions making only +1, -1, and -3 charge states stable, while the intermediate defects are metastable. The second transition (-/-3) brings a resonant bond relaxation for V As -3 similar to the one identified for silicon and GaAs divacancies.

Original languageEnglish
Article number125207
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number12
DOIs
Publication statusPublished - 15 Mar 2005
Externally publishedYes

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Gallium arsenide
Vacancies
gallium
Gallium
Positron annihilation
Arsenic
Silicon
energy of formation
positron annihilation
arsenic
sublattices
Density functional theory
Defects
Geometry
gallium arsenide
defects
silicon
geometry

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-vacancies in gallium arsenide : An ab initio calculation. / El-Mellouhi, Fadwa; Mousseau, Normand.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 12, 125207, 15.03.2005.

Research output: Contribution to journalArticle

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