Abstract
Ga interstitials in GaAs (IGa) 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[Ga-As], 111- split[Ga-As], and 110- split[Ga-Ga]. Studying the competition between various configuration and charges of IGa at T=0 K, 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 IGa, underlining the importance of finite size effects in the calculation of defects.
| Original language | English |
|---|---|
| Article number | 045211 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 76 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 16 Jul 2007 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Gallium self-interstitial relaxation in GaAs : An ab initio characterization. / Malouin, Marc André; El-Mellouhi, Fadwa; Mousseau, Normand.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 76, No. 4, 045211, 16.07.2007.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Gallium self-interstitial relaxation in GaAs
T2 - An ab initio characterization
AU - Malouin, Marc André
AU - El-Mellouhi, Fadwa
AU - Mousseau, Normand
PY - 2007/7/16
Y1 - 2007/7/16
N2 - Ga interstitials in GaAs (IGa) 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[Ga-As], 111- split[Ga-As], and 110- split[Ga-Ga]. Studying the competition between various configuration and charges of IGa at T=0 K, 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 IGa, underlining the importance of finite size effects in the calculation of defects.
AB - Ga interstitials in GaAs (IGa) 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[Ga-As], 111- split[Ga-As], and 110- split[Ga-Ga]. Studying the competition between various configuration and charges of IGa at T=0 K, 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 IGa, underlining the importance of finite size effects in the calculation of defects.
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U2 - 10.1103/PhysRevB.76.045211
DO - 10.1103/PhysRevB.76.045211
M3 - Article
VL - 76
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 4
M1 - 045211
ER -