Abstract
The equilibrium structure of ${\mathrm{ErO}}_{n}$ $(nl~6)$ complexes in crystalline silicon has been investigated by density-functional computations. Two different geometries have been considered, corresponding to the substitutional and tetrahedral interstitial site for erbium. All atomic coordinates have been optimized by Car-Parrinello molecular dynamics. The resulting structures have low symmetry, with E-O distances of \ensuremath{\sim}2.35 \AA{}. The substitutional site is the most stable one for $nl~2,$ while the tetrahedral interstitial is favored for $ng2.$
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