}
Needed so often for input configurations ...\\[0.8cm]
- \begin{minipage}{7.7cm}
- \includegraphics[width=7cm]{100-c-si-db_light.eps}
- \hfill
+ \begin{minipage}{7.0cm}
+ \includegraphics[width=6.5cm]{100-c-si-db_light.eps}\\
+ Qualitative {\color{red}and} quantitative {\color{red}difference}!
\end{minipage}
- \begin{minipage}{4.5cm}
+ \begin{minipage}{5.5cm}
+ \scriptsize
+ \begin{center}
\begin{tabular}{|l|l|l|}
\hline
& a & b \\
in \AA & 0.84 & 0.91 \\
\hline
\end{tabular}
+ \includegraphics[width=6.1cm]{c_100_pc_vasp.ps}
+ \end{center}
\end{minipage}
- \begin{center}
- Qualitative {\color{red}and} quantitative {\color{red}difference}!
- \end{center}
\end{slide}
\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Once again: C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ Method:
+ \begin{itemize}
+ \item Start in fully relaxed (assumed) saddle point configuration
+ \item Move towards \hkl<1 0 0> cnfiguration using updated values
+ for $\Delta x$, $\Delta y$ and $\Delta z$
+ \item \hkl<1 1 0> constraints applied
+ \end{itemize}
+
+ Results:
+
+ in progress ...
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$4\times 4\times 3$ Type 1} with fixed border atoms\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383: 4.7371 - 2.00000\\
+384: 4.7691 - 2.00000\\
+385: 4.8567 - 2.00000\\
+386: 4.9510 - 2.00000\\
+387: 5.3437 - 0.00000\\
+388: 5.4930 - 0.00000\\
+389: 5.5062 - 0.00000\\
+390: 5.5254 - 0.00000\\
+391: 5.5521 - 0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383: 4.7270 - 2.00000\\
+384: 4.7779 - 2.00000\\
+385: 4.8694 - 2.00000\\
+386: 4.9917 - 1.92603\\
+387: 5.1181 - 0.07397\\
+388: 5.4541 - 0.00000\\
+389: 5.4626 - 0.00000\\
+390: 5.4915 - 0.00000\\
+391: 5.5876 - 0.00000
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$4\times 4\times 3$ Type 1} (no constraints)\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383: 4.7381 - 2.00000\\
+384: 4.7689 - 2.00000\\
+385: 4.8586 - 2.00000\\
+386: 4.9458 - 2.00000\\
+387: 5.3358 - 0.00000\\
+388: 5.4915 - 0.00000\\
+389: 5.5041 - 0.00000\\
+390: 5.5268 - 0.00000\\
+391: 5.5527 - 0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+ Saddle point configuration\\
+383: 4.7275 - 2.00000\\
+384: 4.7770 - 2.00000\\
+385: 4.8693 - 2.00000\\
+386: 4.9879 - 1.92065\\
+387: 5.1120 - 0.07935\\
+388: 5.4544 - 0.00000\\
+389: 5.4629 - 0.00000\\
+390: 5.4919 - 0.00000\\
+391: 5.5878 - 0.00000
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$3\times 3\times 3$ Type 2} (no constraints)\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial
+431: 4.7413 - 2.00000\\
+432: 4.8009 - 2.00000\\
+433: 4.8054 - 2.00000\\
+434: 4.9027 - 2.00000\\
+435: 5.2543 - 0.00000\\
+436: 5.5718 - 0.00000\\
+437: 5.5842 - 0.00000\\
+438: 5.5861 - 0.00000\\
+439: 5.5871 - 0.00000\\
+ \end{minipage}
+ \begin{minipage}{6cm}
+ Saddle point configuration\\
+432: 4.8157 - 2.00000\\
+433: 4.8160 - 2.00000\\
+434: 5.0109 - 1.00264\\
+435: 5.0111 - 0.99736\\
+436: 5.5364 - 0.00000\\
+437: 5.5666 - 0.00000\\
+438: 5.5696 - 0.00000\\
+439: 5.5698 - 0.00000
+ \end{minipage}
+
+\end{slide}
+
\begin{slide}
{\large\bf\boldmath
Molecular dynamics simulations (VASP)
}
+ 2 C atoms in $2\times 2\times 2$ Type 2 supercell
+
+ \small
+
+ \begin{minipage}{7.6cm}
+ Radial distribution\\
+ \includegraphics[width=7.6cm]{md_02c_2222si_pc.ps}
+ \end{minipage}
+ \begin{minipage}{5.0cm}
+ \begin{center}
+ PC average from\\
+ $t_1=50$ ps to $t_2=50.93$ ps
+ \end{center}
+ \end{minipage}
+ Diffusion:
+ \begin{itemize}
+ \item $<(x(t)-x(0))^2>$ hard to determine due to missing info of
+ boundary crossings
+ \item No jumps recognized in the
+ Video \href{../video/md_02c_2222si_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_02c_2222si_vasp.avi}{$\rhd_{\text{remote url}}$}
+ \end{itemize}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+ Molecular dynamics simulations (VASP)
+ }
+
+ 10 C atoms in $3\times 3\times 3$ Type 2 supercell
+
\small
+ \begin{minipage}{7.2cm}
+ Radial distribution (PC averaged over 1 ps)\\
+ \includegraphics[width=7.0cm]{md_10c_2333si_pc_vasp.ps}
+ \end{minipage}
+ \begin{minipage}{5.0cm}
+ \includegraphics[width=6.0cm]{md_10c_2333si_pcc_vasp.ps}
+ \end{minipage}
+ Diffusion:
+ (Video \href{../video/md_10c_2333si_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_10c_2333si_vasp.avi}{$\rhd_{\text{remote url}}$})
+ \begin{itemize}
+ \item $<(x(t)-x(0))^2>$ hard to determine due to missing info of
+ boundary crossings
+ \item Agglomeration of C? (Video)
+ \end{itemize}
+
\end{slide}
\begin{slide}
projects / lectures / latex.git / blobdiff