2004/07/21 by Hande Ustunel, H. Ustunel, David Roundy +2 · 3 citations
Engineering · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced MEMS and NEMS Technologies #Composite material #Condensed matter physics #Force Microscopy Techniques and Applications #Internal friction #Materials science #Mechanical and Optical Resonators #Metallurgy #Molecule #Physics #Quantum mechanics #Silicon #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.94.025503
published in Physical Review Letters 94(2), 025503 (American Physical Society) · 5 pages, 2 figures, submitted to PRL
arxiv created 2004/07/21 · openalex publication_date 2005/01/19 · arxiv updated 2015/06/24 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.