Gallium self-interstitial relaxation in Gallium Arsenide: an {ab initio} characterization
Abstract
Ga interstitials in GaAs () 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, 111-split, and 100-split. Studying the competition between various configuration and charges of , 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 , underlining the importance of finite size effects in the calculation of defects.
Cite
@article{arxiv.cond-mat/0701623,
title = {Gallium self-interstitial relaxation in Gallium Arsenide: an {ab initio} characterization},
author = {Marc-André Malouin and Fedwa El-Mellouhi and Normand Mousseau},
journal= {arXiv preprint arXiv:cond-mat/0701623},
year = {2009}
}
Comments
v1) 18 pages, 5 figures, submitted to PRB (Latex preprint version) v2) 9 pages, 5 figures, reviewed version resubmitted to PRB (correction to equation 1, some changes and reformulations, minor grammatical and typo corrections, added reference)