Equilibrium structure of erbium-oxygen complexes in crystalline silicon

A. Raffa, Pietro Ballone

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

The equilibrium structure of ErOn (nless than or equal to6) 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 similar to2.35 Angstrom. The substitutional site is the most stable one for nless than or equal to2, while the tetrahedral interstitial is favored for n>2.
Original languageEnglish
Article number121309
Pages (from-to)ID: 121309
Number of pages1
JournalPhysical Review B (Condensed Matter)
Volume65
Issue number12
DOIs
Publication statusPublished - 15 Mar 2002

ASJC Scopus subject areas

  • Condensed Matter Physics

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