ID | 15358 |
JaLCDOI | |
Sort Key | 9
|
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.
|
Publication Title |
Memoirs of the Faculty of Engineering, Okayama University
|
Published Date | 2001-03-27
|
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
|
OAI-PMH Set |
岡山大学
|
language |
English
|
File Version | publisher
|
NAID | |
Eprints Journal Name | mfe
|