Physics – Condensed Matter – Materials Science
Scientific paper
2007-01-25
Physics
Condensed Matter
Materials Science
v1) 18 pages, 5 figures, submitted to PRB (Latex preprint version) v2) 9 pages, 5 figures, reviewed version resubmitted to PRB
Scientific paper
10.1103/PhysRevB.76.045211
Ga interstitials in GaAs ($I_{Ga}$) are studied using the local-orbital {ab-initio} code SIESTA in a supercell of {216+1} atoms. Starting from eight different initial configurations, we find five metastable structures: the two tetrahedral sites in addition to the 110-split$\mathrm{_{[Ga-As]}}$, 111-split$\mathrm{_{[Ga-As]}}$, and 100-split$\mathrm{_{[Ga-Ga]}}$. Studying the competition between various configuration and charges of $I_{Ga}$, we find that predominant gallium interstitials in GaAs are charged +1, neutral or at most -1 depending on doping conditions and prefer to occupy the tetrahedral configuration where it is surrounded by Ga atoms. Our results are in excellent agreement with recent experimental results concerning the dominant charge of $I_{Ga}$, underlining the importance of finite size effects in the calculation of defects.
El-Mellouhi Fedwa
Malouin Marc-André
Mousseau Normand
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