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Equilibrium structure of erbium-oxygen complexes in crystalline silicon

2002; American Physical Society; Volume: 65; Issue: 12 Linguagem: Inglês

10.1103/physrevb.65.121309

1095-3795

Alessandra Raffa, P. Ballone,

High-pressure geophysics and materials

The equilibrium structure of ${\mathrm{ErO}}_{n}$ $(n<~6)$ 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 $n<~2,$ while the tetrahedral interstitial is favored for $n>2.$