From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 23 Sep 2009 16:31:22 +0000 (+0200)
Subject: nvestigation of the mig path
X-Git-Url: https://hackdaworld.org/gitweb/?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