X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fdefects.tex;h=8dd42a51765d14ba6c76142518ea0a06f731168a;hp=9cf9f56d6da39d81626231055d39903dd135e24c;hb=0bcb803ceeceac852352af7809e2c88fa3d50860;hpb=4467ed9809f91a6b90790582f53c38466850be3b diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index 9cf9f56..8dd42a5 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -92,7 +92,7 @@ There are differences between the various results of the quantum-mechanical calc This is nicely reproduced by the DFT calculations performed in this work. It has turned out to be very difficult to capture the results of quantum-mechanical calculations in analytical potential models. -Among the established analytical potentials only the EDIP \cite{bazant97,justo98} and Stillinger-Weber \cite{stillinger85} potential reproduce the correct order in energy of the defects. +Among the established analytical potentials only the environment-dependent interatomic potential (EDIP) \cite{bazant97,justo98} and Stillinger-Weber \cite{stillinger85} potential reproduce the correct order in energy of the defects. However, these potentials show shortcomings concerning the description of other physical properties and are unable to describe the C-C and C-Si interaction. In fact the EA potential calculations favor the tetrahedral defect configuration. This limitation is assumed to arise due to the cut-off.