Molecular-dynamics study of the vacancy and vacancy-hydrogen interactions in silicon

Young K. Park, Stefan K. Estreicher, Charles W. Myles, Peter A. Fedders

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38 Scopus citations

Abstract

The neutral vacancy (V) and the four vacancy-hydrogen complexes ({V,Hn}, n=1,...,4) in silicon are studied in HnSi63 periodic supercells with the ab initio pseudo-atomic-orbital molecular-dynamics method developed by Sankey and co-workers. Results are presented for (i) the equilibrium configurations of V and the {V,Hn} complexes, (ii) the diffusion properties of V and {V,H1}, (iii) the vibrational modes of the {V,Hn}, and (iv) the interactions between isolated H and V.

Original languageEnglish
Pages (from-to)1718-1723
Number of pages6
JournalPhysical Review B
Volume52
Issue number3
DOIs
StatePublished - 1995

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