+ {\large\bf
+ Again: C 100 interstitial migration
+ }
+
+ \small
+
+ {\color{blue}The applied methods:}
+ \begin{enumerate}
+ \item Method
+ \begin{itemize}
+ \item Start in relaxed 100 interstitial configuration
+ \item Displace C atom along 110 direction
+ \item Relaxation (Berendsen thermostat)
+ \item Continue with configuration of the last run
+ \end{itemize}
+ \item Method
+ \begin{itemize}
+ \item Place interstitial carbon at the respective coordinates
+ into the perfect Si matrix
+ \item Quench the system
+ \end{itemize}
+ \end{enumerate}
+ {\color{blue}In both methods:}
+ \begin{itemize}
+ \item Fixed border atoms
+ \item Applied 110 constraint for the C atom
+ \end{itemize}
+ {\color{red}Pitfalls} and {\color{green}refinements}:
+ \begin{itemize}
+ \item {\color{red}Fixed border atoms} $\rightarrow$
+ Relaxation of stress not possible\\
+ $\Rightarrow$
+ {\color{green}Fix only one Si atom} (the one furthermost to the defect)
+ \item {\color{red}110 constraint not sufficient}\\
+ $\Rightarrow$ {\color{green}Apply 11x constraint}
+ (connecting line of initial and final C positions)
+ \end{itemize}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ Again: C 100 interstitial migration
+ }
+
+ Defining the transformation for the Type 1 supercell (VASP)
+
+ \small
+
+ \begin{minipage}[t]{4.2cm}
+ \underline{Starting configuration}\\
+ \includegraphics[width=4cm]{c_100_mig_vasp/start.eps}
+ \end{minipage}
+ \begin{minipage}[t]{4.0cm}
+ \vspace*{0.8cm}
+ $\Delta x=\frac{1}{4}a_{\text{Si}}=1.368\text{ \AA}$\\
+ $\Delta y=\frac{1}{4}a_{\text{Si}}=1.368\text{ \AA}$\\
+ $\Delta z=0.888\text{ \AA}$\\