evening checkin ...

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index af77340..906a002 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1985,6 +1985,74 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Silicon point defects
+ }
+
+ \begin{minipage}{3.2cm}
+ \underline{Vacancy}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.63\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/vac_2333.eps}\\
+ \underline{\hkl<1 1 0> interstitial}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.63\text{ eV}$
+ \end{itemize}
+ %\includegraphics[width=3cm]{si_pd_vasp/vac_2333.eps}
+ in progress
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/vac_2333_ksl.ps}\\
+ {\scriptsize Vacancy}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ %\includegraphics[height=8cm]{si_pd_vasp/vac_2333_ksl.ps}
+ in progress
+ {\scriptsize \hkl<1 1 0> interstitial}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Carbon point defects in silicon
+ }
+ 
+ \begin{minipage}{3.2cm}
+ \underline{C substitutional}
+ \begin{itemize}
+  \item $E_{\text{f}}=1.39\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{c_pd_vasp/sub_2333.eps}\\
+ \underline{\hkl<1 0 0> interstitial}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.15\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{c_pd_vasp/100_2333.eps}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{c_pd_vasp/sub_2333_ksl.ps}\\
+ {\scriptsize C substitutional}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{c_pd_vasp/100_2333_ksl.ps}
+ {\scriptsize \hkl<1 0 0> interstitial}
+ \end{center}
+ \end{minipage}
+ 
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -2078,6 +2146,32 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ \begin{tabular}{|l|l|l|l|}
+ \hline
+ & 2 & 3 & 4 \\
+ \hline
+\hkl<0 0 -1> & 6.23 & 5.16 & \\
+ \hline
+\hkl<0 0 1> & 6.64 & 6.31 & \\
+ \hline
+\hkl<1 0 0> & 4.06 & 6.13 & \\
+ \hline
+\hkl<-1 0 0> & - & 4.41 & \\
+ \hline
+\hkl<0 1 0> & -  & 5.95 & \\
+ \hline
+\hkl<0 -1 0> & 3.92 & ... & \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf
@@ -2143,9 +2237,17 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Molecular dynamics simulations (VASP)
  }
 
- 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+ 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$\\\\
 
- in progress ...
+ Video \href{../video/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{remote url}}$}\\\\
+
+ \begin{itemize}
+ \item Inserted C becomes a \hkl<0 0 1> interstitial after a few femto-seconds
+ \item  {\color{red}There is a non-zero total momentum!}
+ \item Migration of the C atom not observed
+ \item C \hkl<0 0 1> configuration persists
+ \end{itemize}
 
 \end{slide}