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diff --git a/posic/publications/c_defects_in_si.tex b/posic/publications/c_defects_in_si.tex
index 90aeff781be3557602e2a7689f584428093b46d6..52d23d17d21ad448d63100e5e474499fcb3d0df6 100644 (file)
--- a/posic/publications/c_defects_in_si.tex
+++ b/posic/publications/c_defects_in_si.tex
@@ -88,6 +88,7 @@ Sampling of the Brillouin zone is restricted to the $\Gamma$-point.
 The defect structures and the migration paths are modelled in cubic supercells containing 216 Si atoms.\r
 The ions and cell shape are allowed to change in order to realize a constant pressure simulation.\r
 Spin polarization is fully accounted for.\r
+Only neutral defects are considered.\r
 \r
 % ------ Albe potential ---------\r
 %% Frank:  Setup/short description of the potential ?\r
@@ -110,6 +111,7 @@ Thus, it is of crucial importance to investigate the various possible structures
 Table~\ref{tab:defects} summarizes the formation energies of the interstitial configurations for the Erhart/Albe and VASP calculations performed in this work as well as further results from literature.\r
 The formation energies are defined in the same way as in the articles used for comparison\cite{tersoff90,dal_pino93} chosing SiC as a reservoir for the carbon impurity.\r
 Relaxed geometries are displayed in Fig.~\ref{fig:defects}.\r
+Astonishingly there is only little literature present to compare with.\r
 \begin{table}[th]\r
 \begin{tabular}{l c c c c c c}\r
 \hline\r
@@ -117,11 +119,10 @@ Relaxed geometries are displayed in Fig.~\ref{fig:defects}.
  & T & H & \hkl<1 0 0> DB & \hkl<1 1 0> DB & S & B \\\r
 \hline\r
  Erhart/Albe & 6.09 & 9.05$^*$ & 3.88 & 5.18 & 0.75 & 5.59$^*$ \\\r
- %VASP & unstable & unstable & 3.15 & 3.60 & 1.39 & 4.10 \\\r
  VASP & unstable & unstable & 3.72 & 4.16 & 1.95 & 4.66 \\\r
  Tersoff\cite{tersoff90} & 3.8 & 6.7 & 4.6 & 5.9 & 1.6 & 5.3 \\\r
  ab initio & - & - & x & - & 1.89 \cite{dal_pino93} & x+2.1 \cite{capaz94} \\\r
- more! & - & & & & & \\\r
+ % there is no more data!\r
 \hline\r
 \hline\r
 \end{tabular}\r
@@ -157,7 +158,7 @@ Relaxed geometries are displayed in Fig.~\ref{fig:defects}.
 \label{fig:defects}\r
 \end{figure} \r
 \r
-However, there are some discrepancies between the results from classical potential calculations and those obtained from first principles.\r
+Discrepancies are observed between the results from classical potential calculations and those obtained from first principles.\r
 \r
 While the Erhart/Albe potential predicts ... as stable, DFT does not. ...(further comparisons, trend "too high/low" E-formation,...)...    \r
 \r