76 research outputs found
Strain Relaxation Mechanisms and Local Structural Changes in Si_{1-x}$Ge_{x} Alloys
In this work, we address issues pertinent to the understanding of the
structural and electronic properties of Si_{1-x} Ge_{x}alloys, namely, (i) how
does the lattice constant mismatch between bulk Si and bulk Ge manifests itself
in the alloy system? and (ii) what are the relevant strain release mechanisms?
To provide answers to these questions, we have carried out an in-depth study of
the changes in the local geometric and electronic structures arising from the
strain relaxation in Si_{1-x} Ge_{x} alloys using an ab initio molecular
dynamics scheme. The optimized lattice constant, while exhibiting a general
trend of linear dependence on the composition (Vegard's law), shows a negative
deviation from Vegard's law in the vicinity of x=0.5. We delineate the
mechanisms responsible for each one of the above features. We show that the
radial-strain relaxation through bond stretching is responsible for the overall
trend of linear dependence of the lattice constant on the composition. On the
other hand, the negative deviation from Vegard's law is shown to arise from the
angular-strain relaxation.Comment: 21 pages, 7 figure
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