Extended Si defects

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.

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

References in corpus (3)

• Total energy global optimizations using non orthogonal localized orbitals
• Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
• Structure, barriers and relaxation mechanisms of kinks in the 90-degree partial dislocation in silicon

Cited by in corpus (5)

• CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
• First-principles calculation of intrinsic defect formation volumes in silicon
• Spin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes
• Linear scaling calculation of band edge states and doped semiconductors
• Fast Diffusion Mechanism of Silicon Tri-interstitial Defects