Nonorthogonal Tight-Binding Molecular Dynamics for Si(1-x)Ge(x) Alloys

• Shinomiya Shigeru

• Totsuji Chieko

• Tsuruta Kenji

• 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.

Journal

• Memoirs of the Faculty of Engineering, Okayama University

  Memoirs of the Faculty of Engineering, Okayama University 35 (1-2), 63-75, 2001-03-27

  Faculty of Engineering, Okayama University

Details

• CRID: 1390290699571930368
• NII Article ID: 120002307673
• NII Book ID: AA10699856
• ISSN: 04750071
• DOI: 10.18926/15358
• Web Site: https://ousar.lib.okayama-u.ac.jp/15358
• Text Lang: en
• Data Source:
  • JaLC
  • IRDB
  • CiNii Articles