more defects ...

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index c0c8fcf3524929f62f663de42b0a6ab626676671..bc686f21d3899a62c4e391141f1f5910130a1af4 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -20,6 +20,8 @@
 \usepackage{pstricks}
 \usepackage{pst-node}
 
+\usepackage{slashbox}
+
 %\usepackage{epic}
 %\usepackage{eepic}
 
@@ -1567,7 +1569,10 @@ POTIM = 0.1
                          {\color{green}%
                          385: 4.8565 - 0.98603\newline
                          386: 5.0119 - 0.01397}}
-                       & in progress
+                       & Relaxation into\newline
+                         bond centered\newline
+                         configuration\newline
+                         $\rightarrow$
                        & $E_{\text{f}}=4.0254\text{ eV}$\newline
                          {\tiny
                          {\color{blue}
@@ -1650,6 +1655,83 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
  }
 
+ \footnotesize
+
+ \begin{tabular}{l|p{2.5cm}|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 & $E_{\text{f}}=3.15407\text{ eV}$\newline
+           {\tiny
+           434: 4.9027 - 2.00000\newline
+           435: 5.2543 - 0.00000}
+         & $E_{\text{f}}=??\text{ eV}$\newline
+           {\tiny
+           ??\newline
+           ??}
+         & $E_{\text{f}}=4.40907\text{ eV}$\newline
+           {\tiny
+           434: 5.0109 - 1.00264\newline
+           435: 5.0111 - 0.99736}\\
+ \hline
+ No symmetry & $E_{\text{f}}=3.16107\text{ eV}$\newline
+               {\tiny
+               434: 4.9032 - 2.00000\newline
+               435: 5.2547 - 0.00000}
+             & $E_{\text{f}}=??\text{ eV}$\newline
+               {\tiny
+               ??\newline
+               ??}
+             & $E_{\text{f}}=4.41507\text{ eV}$\newline
+               {\tiny
+               434: 5.0113 - 1.00140\newline
+               435: 5.0114 - 0.99860} \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=??\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      ??\newline
+                      ??\newline%
+                      }%
+                      {\color{green}%
+                      ??\newline
+                      ??}}
+                    & $E_{\text{f}}={\color{red}??}\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      ??\newline
+                      ??\newline%
+                      }%
+                      {\color{green}%
+                      ??\newline
+                      ??}}
+                    & $E_{\text{f}}=4.10307\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      435: 4.8118 - 1.00000\newline
+                      436: 5.5360 - 0.00000\newline%
+                      }%
+                      {\color{green}%
+                      433: 4.8151 - 1.00000\newline
+                      434: 5.3475 - 0.00000}} \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Bond centered configuration revisited ($3\times 3\times 3$ Type 2)
+ }
+
+ \begin{minipage}{6cm}
+ Besetzungen hier rein ... Netto Spin 2 ...
+ \end{minipage}
+
 \end{slide}
 
 \begin{slide}
@@ -1665,6 +1747,39 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ \begin{itemize}
+  \item Supercell: $3\times 3\times 3$ Type 2
+  \item Starting configuration: \hkl<0 0 -1> C-Si interstitial
+  \item Energies: $E_{\text{f}}$ of the interstitial combinations in eV
+ \end{itemize}
+
+ \underline{Along \hkl<1 1 0>:}
+
+ \begin{tabular}{|l|l|l|l|l|}
+ \hline
+  {\scriptsize
+  \backslashbox{2nd interstitial}{Distance $[\frac{a}{4}]$}
+  }
+  & \hkl<1 1 -1> & \hkl<2 2 0> & \hkl<3 3 -1> & \hkl<4 4 0>\\
+ \hline
+ \hkl<0 0 -1> & 6.23514 & 4.65014 & - & -\\
+ \hline
+ \hkl<0 0 1> & - & - & 6.53614 & - \\
+ \hline
+ \hkl<1 0 0>, \hkl<0 1 0> & & & &\\
+ \hline
+ \hkl<-1 0 0>, \hkl<0 -1 0> & & & &\\
+ \hline
+ \end{tabular}
+ 
+\end{slide}
+
 \begin{slide}
 
  {\large\bf