From: hackbard Date: Wed, 23 Sep 2009 16:31:22 +0000 (+0200) Subject: nvestigation of the mig path X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=d6b64d4be7e48f04395e2862f4a53e0f06198e26;p=lectures%2Flatex.git nvestigation of the mig path --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 4fc5928..23aff07 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1363,7 +1363,7 @@ POTIM = 0.1 Method: \begin{itemize} \item Start in fully relaxed (assumed) saddle point configuration - \item Move towards \hkl<1 0 0> cnfiguration using updated values + \item Move towards \hkl<1 0 0> configuration using updated values for $\Delta x$, $\Delta y$ and $\Delta z$ \item \hkl<1 1 0> constraints applied, 1 Si atom fixed \item $4\times 4\times 3$ Type 1 supercell @@ -1383,6 +1383,48 @@ POTIM = 0.1 \end{slide} +\begin{slide} + + {\large\bf\boldmath + Investigation of the migration path along \hkl<1 1 0> (VASP) + } + + \small + + \underline{Minimum:}\\ + \begin{minipage}{4cm} + \includegraphics[width=3.5cm]{c_100_mig_vasp/110_c-si_split.eps} + \end{minipage} + \begin{minipage}{8cm} + \begin{itemize} + \item Starting conf: 35 \% displacement results + \item \hkl<1 1 0> constraint disabled + \end{itemize} + \begin{center} + $\Downarrow$ + \end{center} + \begin{itemize} + \item C-Si \hkl<1 1 0> split interstitial + \item Stable configuration + \item $E_{\text{f}}=4.13\text{ eV}$ + \end{itemize} + \end{minipage}\\[0.1cm] + + \underline{Maximum:}\\ + \begin{minipage}{6cm} + \begin{center} + \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_01.eps} + \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_02.eps}\\ + 20 \% $\rightarrow$ 25 \%\\ + Breaking of Si-C bond + \end{center} + \end{minipage} + \begin{minipage}{6cm} + \includegraphics[width=6.2cm]{c_100_110sp-i_upd_vasp.ps} + \end{minipage} + +\end{slide} + \begin{slide} {\large\bf