Liquid and amorphous SiGe:
We generate amorphous Si1-xGex alloys for various Ge
compositions, introducing the simulated quenching procedure using
ab initio molecular-dynamics approach.
The generated structures show a random covalent
network rather than a chemically ordered network.
The bond length distributions and the vibrational properties of the
generated networks do not follow a simple Vegard's rule, suggesting
that the networks be inhomogeneous.
We find that the local defect structures are governed by the
dangling bonds of Ge sites, not Si sites, and Si centered floating bonds
in a wide range of Ge
compositions of x > 0.15, although the backbonding states
of the dangling bond sites change with Ge composition.
E. Kim et al.,
Phys. Rev. B. 56, 10200 (1997).
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Eunja Kim, University of Nevada Las Vegas