First-principles investigation of radiation induced defects in Si and SiC

We have calculated the displacement-threshold energies for the main symmetry directions in Si and SiC using a self-consistent first-principles method. We show that – depending on the knock-on direction – 64-atom simulation cells can be sufficient to allow a nearly finite-size-effect-free calculation...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 1998-05, Vol.141 (1), p.61-65
Main Authors: Windl, Wolfgang, Lenosky, Thomas J, Kress, Joel D, Voter, Arthur F
Format: Article
Language:English
Subjects:
Ab initio calculation
Radiation damage
Silicon
Silicon carbide
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Summary:We have calculated the displacement-threshold energies for the main symmetry directions in Si and SiC using a self-consistent first-principles method. We show that – depending on the knock-on direction – 64-atom simulation cells can be sufficient to allow a nearly finite-size-effect-free calculation, thus making the use of first-principles methods possible. We use molecular dynamics (MD) techniques and propose the use of a sudden approximation which agrees reasonably well with the MD results for selected directions and which allows estimates of displacement-threshold energies without employing an MD simulation.
ISSN:0168-583X
1872-9584
DOI:10.1016/S0168-583X(98)00082-2