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

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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

Codes

  • NII Article ID (NAID)
    120002307673
  • NII NACSIS-CAT ID (NCID)
    AA10699856
  • Text Lang
    ENG
  • Article Type
    departmental bulletin paper
  • ISSN
    0475-0071
  • Data Source
    IR 
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