From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 25 Sep 2009 13:05:33 +0000 (+0200)
Subject: weekend checkin :)
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=257c36c656a4fc3d51b1b04f9f0c3cba416bd51f;p=lectures%2Flatex.git

weekend checkin :)
---

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index aa4c4bb..9df59c7 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1363,7 +1363,7 @@ POTIM = 0.1
  \begin{itemize}
   \item Start in fully relaxed (assumed) saddle point configuration
   \item Move towards \hkl<1 0 0> configuration using updated values
-        for $\Delta x$, $\Delta y$ and $\Delta z$
+        for $\Delta x$, $\Delta y$ and $\Delta z$ (CRT)
   \item \hkl<1 1 0> constraints applied, 1 Si atom fixed
   \item $4\times 4\times 3$ Type 1 supercell
  \end{itemize}
@@ -1525,12 +1525,86 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \end{minipage}
 
  {\color{blue}
-  Next: Migration calculation in 2333 using 'correct' constraints
+  Next: Migration calculation in 2333 using CRT
   (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
  }
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Defect configurations revisited
+ }
+
+ \underline{$4\times 4\times 3$ Type 1}
+
+ \small
+
+ \begin{tabular}{l|l|p{2.5cm}|p{4cm}|}
+  & \hkl<0 0 -1> interstitial
+  & local minimum\newline
+    \hkl<1 1 0> C-Si split
+  & intermediate configuration\newline
+    (bond centered conf)\\
+ \hline
+ default & $E_{\text{f}}=3.3254\text{ eV}$
+         & $E_{\text{f}}=4.1314\text{ eV}$
+         & $E_{\text{f}}=4.2434\text{ eV}$ \\
+ \hline
+ No symmetry & $E_{\text{f}}=3.3154\text{ eV}$
+             & TODO
+             & $E_{\text{f}}=4.2454\text{ eV}$ \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$
+                    & TODO
+                    & $E_{\text{f}}=4.0254\text{ eV}$ \\
+ \hline
+ $+$ spin difference 2 & in progress & TODO & in progress \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl <0 0 1> migration
+   in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl <0 -1 0> migration
+  in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ TODO: introduce some Si self-interstitials and C interstitials before\\
+ BUT: Concentrate on 100 C interstitial combinations and 100 C + vacancy\\
+ 
+ Agglomeration of 100 defects energetically favorable?
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf
@@ -1590,6 +1664,30 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf
+  Molecular dynamics simulations (VASP)
+ }
+
+ 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+
+ in progress ...
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Molecular dynamics simulations (VASP)
+ }
+
+ 10 C atoms in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+
+ in progress ...
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf
@@ -1599,9 +1697,24 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  Hohenberg-Kohn theorem
 
  \small
- 
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf
+  More theory ...
+ }
+
+ Transition state theory\\
+ ART,NEB ...
+
+ Group theory
+
+ \small
+
+\end{slide}
+
+\end{document}
 \end{document}