Ab initio mechanical response: Internal friction and structure of divacancies in silicon

Ustunel H., Roundy D., Arias T.

PHYSICAL REVIEW LETTERS, vol.94, no.2, 2005 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 94 Issue: 2
  • Publication Date: 2005
  • Doi Number: 10.1103/physrevlett.94.025503
  • Journal Name: PHYSICAL REVIEW LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: No

Abstract

This Letter introduces an ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for the prediction of the internal friction associated with divacancy defects and give the first ab initio value for this quantity in silicon. Finally, making a connection with defect alignment studies, we give the first unambiguous resolution of the debate surrounding ab initio verification of the ground-state structure of the defect.