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ID 14058
Eprint ID
14058
FullText URL
Author
Ogawa Takafumi
Totsuji, Chieko
Totsuji, Hiroo
Hiroshi Iyetomi
Abstract
To analyze vibrational properties of Si crystal with a single charge-neutral vacancy, we perform large-scale simulations based on tight-binding molecular-dynamics method. Vibrational modes and frequencies are obtained by diagonalizing dynamical matrix within a harmonic approximation. Results indicate that there exist vibrational modes spatially localized around the vacancy and large frequency shifts associated with the localized modes contribute significantly to reduction of the vibrational free energy.
Published Date
2008-01
Publication Title
Memoirs of the Faculty of Engineering, Okayama University
Volume
volume42
Issue
issue1
Publisher
Faculty of Engineering, Okayama University
Publisher Alternative
岡山大学工学部
Start Page
44
End Page
47
ISSN
0475-0071
NCID
AA10699856
Content Type
Departmental Bulletin Paper
language
英語
File Version
publisher
Refereed
False
Eprints Journal Name
mfe