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ID 15358
Eprint ID
15358
FullText URL
Author
Shinomiya Shigeru
Totsuji, Chieko
Totsuji, Hiroo
Abstract
We present a theoretical study of Si(1-x)Ge(x) alloys based on tight-binding molecular dynamics (TBMD) calculations. First, we introduce a new set of nonorthogonal tight-binding parameters for silicon and germanium based on the previous work by Menon and Subbaswamy [Phys. Rev. B 55, 9231 (1997); J. Phys: Condens. Matter 10, 10991 (1998)]. We then apply the method to structural analyses of Si(1-x)Ge(x) alloys. The equilibrium volume and atomic structure for a given x are obtained by the TBMD method. We also calculate the bulk modulus B, elastic constants C(11), C(12) and C(44) as a function of x. The results show that the moduli vary monotonically, but nonlinearly, between the values of Si crystal and Ge crystal. The validity of the results is also discussed.
Published Date
2001-03-27
Publication Title
Memoirs of the Faculty of Engineering, Okayama University
Publication Title Alternative
岡山大学工学部紀要
Volume
volume35
Issue
issue1-2
Publisher
Faculty of Engineering, Okayama University
Publisher Alternative
岡山大学工学部
Start Page
63
End Page
75
ISSN
0475-0071
NCID
AA10699856
Content Type
Departmental Bulletin Paper
language
英語
File Version
publisher
Refereed
False
Eprints Journal Name
mfe