c-si dumbbell neighbours

[lectures/latex.git] / posic / talks / upb-ua-xc.tex

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 9b02f86..2c4a600 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1747,7 +1747,20 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   435: 5.3476 - 0\newline
   436: 5.5455 - 0\newline
   437: 5.5652 - 0
-  \end{minipage}
+  \end{minipage}\\[0.3cm]
+ \begin{itemize}
+  \item linear Si-C-Si bond
+  \item Each Si has another 3 Si neighbours
+ \end{itemize}
+ \begin{center}
+ {\color{blue}Spin polarized calculations necessary!}\\[0.3cm]
+ \end{center}
+ {\scriptsize Charge density isosurface of
+              {\color{gray}spin up}, {\color{green}spin down} and
+              the {\color{blue}resulting spin up} electrons.\\
+              Two {\color{yellow} Si} atoms and one {\color{red}C}
+              atom are shown.
+ }
  \end{minipage}
  \begin{minipage}[t]{6.5cm}
  \underline{MO diagram}\\
@@ -1800,21 +1813,13 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   \underline{${\color{green}\uparrow}$}\\
   sp$^3$
   \end{flushright}
-  \end{minipage}
+  \end{minipage}\\[0.4cm]
+ \begin{flushright}
+ \includegraphics[width=6cm]{c_100_mig_vasp/im_spin_diff.eps}
+ \end{flushright}
  \end{minipage}
  }
 
- \vspace*{0.4cm}
-
- \begin{itemize}
-  \item linear Si-C-Si bond
-  \item Each Si has another 3 Si neighbours
- \end{itemize}
- 
- \begin{center}
- {\color{blue}Spin polarized calculations necessary!}
- \end{center}
-
 \end{slide}
 
 \begin{slide}
@@ -1978,14 +1983,20 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   }
   & \hkl<1 1 -1> & \hkl<2 2 0> & \hkl<3 3 -1> & \hkl<4 4 0>\\
  \hline
- \hkl<0 0 -1> & in progress\newline {\color{blue}6.23514} 
-              & in progress\newline {\color{blue}4.65014} 
-              & {\color{blue}5.97314} & {\color{blue}6.45714} \\
+ \hkl<0 0 -1> & 6.23514\newline {\color{blue}6.23514} 
+              & 4.65214\newline {\color{blue}4.65014} 
+              & 5.97314\newline {\color{blue}5.97314}
+              & 6.45514\newline {\color{blue}6.45714} \\
  \hline
- \hkl<0 0 1> & in progress & in progress 
-             & {\color{blue}6.53614} & in progress \\
+ \hkl<0 0 1> & 6.65114\newline {\color{blue}6.65114} 
+             & 4.78514\newline {\color{blue}4.78314} 
+             & 6.53614\newline {\color{blue}6.53614}
+             & 6.18914\newline {\color{blue}6.18914} \\
  \hline
- \hkl<1 0 0>, \hkl<0 1 0> & alkmene & TODO & TODO & TODO\\
+ \hkl<1 0 0>, \hkl<0 1 0> & 4.07014\newline alkmene
+                          & 4.93814
+                          & 5.72914
+                          & 6.00214\\
  \hline
  \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\
  \hline
@@ -1995,6 +2006,50 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ \scriptsize
+
+ \begin{minipage}{6cm}
+ Initial insterstital at: $\frac{1}{4}\hkl<1 1 1>$
+
+ Relative silicon neighbour positions:
+ \begin{enumerate}
+  \item The dumbbell Si
+  \item $\frac{1}{4}\hkl<1 1 -1>$
+  \item $\frac{1}{2}\hkl<0 1 1>$,
+        $\frac{1}{2}\hkl<1 0 1>$,
+        $\frac{1}{2}\hkl<0 -1 -1>$
+  \item $\frac{1}{4}\hkl<1 -1 1>$, $\frac{1}{4}\hkl<-1 1 1>$
+  \item $\frac{1}{4}\hkl<-1 1 -2>$, $\frac{1}{4}\hkl<1 -1 -2>$
+  \item $\frac{1}{2}\hkl<-1 -1 0>$, $\frac{1}{2}\hkl<1 1 0>$
+  \item $\frac{1}{2}\hkl<1 -1 0>$, $\frac{1}{2}\hkl<-1 1 0>$
+  \item $\frac{1}{4}\hkl<-1 3 -1>$, $\frac{1}{4}\hkl<1 -3 -1>$,
+        $\frac{1}{4}\hkl<3 -1 -1>$. $\frac{1}{4}\hkl<-3 1 -1>$
+  \item $\hkl<0 0 -1>$
+  \item $\frac{1}{2}\hkl<1 0 1>$, $\frac{1}{2}\hkl<0 1 1>$,
+        $\frac{1}{2}\hkl<0 -1 1>$, $\frac{1}{2}\hkl<-1 0 1>$
+  \item $\frac{1}{4}\hkl<-1 -3 1>$, $\frac{1}{4}\hkl<-3 -1 1>$
+  \item $\frac{1}{4}\hkl<1 3 1>$, $\frac{1}{4}\hkl<3 1 1>$,
+  \item $\frac{1}{4}\hkl<1 3 -3>$, $\frac{1}{4}\hkl<3 1 -3>$,
+        $\frac{1}{4}\hkl<-1 -3 -3>$, $\frac{1}{4}\hkl<-3 -1 -3>$
+  \item $\hkl<1 0 0>$, $\hkl<0 1 0>$, $\hkl<-1 0 0>$, $\hkl<0 -1 0>$
+  \item $\frac{1}{4}\hkl<1 1 3>$, $\frac{1}{4}\hkl<-1 -1 3>$
+  \item $\frac{1}{4}\hkl<3 3 -1>$, $\frac{1}{4}\hkl<-3 -3 -1>$
+  \item $\frac{1}{2}\hkl<1 1 -2>$, $\frac{1}{2}\hkl<-1 -1 -2>$,
+  \item $\frac{1}{2}\hkl<1 -1 -2>$, $\frac{1}{2}\hkl<-1 1 -2>$
+ \end{enumerate}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \includegraphics[width=7cm]{c_100_res_bonds_vasp.ps}
+ \end{minipage}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf