Extended Si defects

Preprint

19 November 1996

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9611145

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.

Keywords

STRUCTURAL PROPERTIES
ENERGY CALCULATIONS
LARGE SCALE SYSTEMS
PERFORM TOTAL
TOTAL ENERGY
EXTENDED SI
SI DEFECTS
ENERGETICS
BINDING

All Related Versions

Version 1, 1996-11-19, ArXiv
Published version: Physical Review B, 55 (24), 16186.

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