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Extended Si defects

Jeongnim Kim·John W. Wilkins·Furrukh S. Khan·Andrew Canning
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Abstract

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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Jeongnim Kim, John W. Wilkins, Furrukh S. Khan, Andrew Canning. 1996-11-19. Extended Si defects. https://doi.org/10.1103/physrevb.55.16186

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