displaced by
{\color{red}$\frac{1}{10}(\Delta x,\Delta y,\Delta z)$}
\end{itemize}
+ \item Berendsen thermostat applied
\end{itemize}
{\bf\color{blue}Expected configuration not obtained!}
\end{minipage}
\includegraphics[width=6.0cm]{c_100_110mig_01_albe.ps}
\end{minipage}
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ C 100 interstitial migration along 110 in c-Si (Albe potential)
+ }
+
+ \footnotesize
+
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_50.eps}
+ \begin{center}
+ 50 \%
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_80.eps}
+ \begin{center}
+ 80 \%
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_90.eps}
+ \begin{center}
+ 90 \%
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.2cm}
+ \includegraphics[width=3cm]{c_100_mig/fixmig_99.eps}
+ \begin{center}
+ 100 \%
+ \end{center}
+ \end{minipage}
+
+ Open questions ...
+ \begin{enumerate}
+ \item Why is the expected configuration not obtained?
+ \item How to find a migration path preceding to the expected configuration?
+ \end{enumerate}
+
+ Answers ...
+ \begin{enumerate}
+ \item Simple: it is not the right migration path!
+ \begin{itemize}
+ \item (Surrounding) atoms settle into a local minimum configuration
+ \item A possibly existing more favorable configuration is not achieved
+ \end{itemize}
+ \item \begin{itemize}
+ \item Search global minimum in each step (by simulated annealing)\\
+ {\color{red}But:}
+ Loss of the correct energy needed for migration
+ \item Smaller displacements\\
+ A more favorable configuration might be achieved
+ possibly preceding to the expected configuration
+ \end{itemize}
+ \end{enumerate}
+
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ C 100 interstitial migration along 110 in c-Si (Albe potential)\\
+ }
+
+ Displacement step size decreased to
+ $\frac{1}{100} (\Delta x,\Delta y)$\\[0.2cm]
+
+ \begin{minipage}{7.5cm}
+ Result: (Video \href{../video/c_in_si_smig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_smig_albe.avi}{$\rhd_{\text{remote url}}$})
+ \begin{itemize}
+ \item Expected final configuration not obtained
+ \item Bonds to neighboured silicon atoms persist
+ \item C and neighboured Si atoms move along the direction of displacement
+ \item Even the bond to the lower left silicon atom persists
+ \end{itemize}
+ {\color{red}
+ Obviously: overestimated bond strength
+ }
+ \end{minipage}
+ \begin{minipage}{5cm}
+ \includegraphics[width=6cm]{c_100_110smig_01_albe.ps}
+ \end{minipage}\\[0.4cm]
+ New approach to find the migration path:\\
+ {\color{blue}
+ Place interstitial carbon atom at the respective coordinates
+ into a perfect c-Si matrix!
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ C 100 interstitial migration along 110 in c-Si (Albe potential)
+ }
+
+ {\color{blue}New approach:}\\
+ Place interstitial carbon atom at the respective coordinates
+ into a perfect c-Si matrix!\\
+ {\color{blue}Problem:}\\
+ Too high forces due to the small distance of the C atom to the Si
+ atom sharing the lattice site.\\
+ {\color{blue}Solution:}
+ \begin{itemize}
+ \item {\color{red}Slightly displace the Si atom}
+ (Video \href{../video/c_in_si_pmig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_albe.avi}{$\rhd_{\text{remote url}}$})
+ \item {\color{green}Immediately quench the system}
+ (Video \href{../video/c_in_si_pqmig_albe.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pqmig_albe.avi}{$\rhd_{\text{remote url}}$})
+ \end{itemize}
+
+ \begin{minipage}{6.5cm}
+ \includegraphics[width=6cm]{c_100_110pqmig_01_albe.ps}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \begin{itemize}
+ \item Jump in energy corresponds to the abrupt
+ structural change (as seen in the videos)
+ \item Due to the abrupt changes in structure and energy
+ this is {\color{red}not} the correct migration path and energy!?!
+ \end{itemize}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ C 100 interstitial migration along 110 in c-Si (VASP)
+ }
+
+ \small
+
+ {\color{blue}Method:}
+ \begin{itemize}
+ \item Place interstitial carbon atom at the respective coordinates
+ into perfect c-Si
+ \item 110 direction fixed for the C atom
+ \item $4\times 4\times 3$ Type 1, $198+1$ atoms
+ \item Atoms with $x=0$ or $y=0$ or $z=0$ fixed
+ \end{itemize}
+ {\color{blue}Results:}
+ (Video \href{../video/c_in_si_pmig_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_pmig_vasp.avi}{$\rhd_{\text{remote url}}$})\\
+ \begin{minipage}{7cm}
+ \includegraphics[width=7cm]{c_100_110pmig_01_vasp.ps}
+ \end{minipage}
+ \begin{minipage}{5.5cm}
+ \begin{itemize}
+ \item Characteristics nearly equal to classical calulations
+ \item Approximately half of the classical energy
+ needed for migration
+ \end{itemize}
+ \begin{center}
+ Preliminary: 20 \% calculation still running
+ \end{center}
+ \end{minipage}
\end{slide}