title: Ab initio mechanical response: internal friction and structure of divacancies in silicon.
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.
authors.affiliation: Department of Physics, Cornell University, Ithaca, New York 14853, USA.
authors.forename: H
authors.initials: H
authors.lastname: Ustünel
authors.forename: D
authors.initials: D
authors.lastname: Roundy
authors.forename: T A
authors.initials: TA
authors.lastname: Arias