Extended Si defects

Details Extended Si defects Extended Si defects

1996-11-19

arxiv.org/abs/cond-mat/9611145v1

Physics

Condensed Matter

Materials Science

31 pages, LaTeX file, and 8 figures in postscript files, submitted to PRB

Scientific paper

10.1103/PhysRevB.55.16186

We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii) to find possible mechanisms of interstitial capture by and release from the {311} defects. The generalized orbital-based linear-scaling method implemented on Cray-T3D is used for supercell calculations of large scale systems containing more than 1000 Si atoms.

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