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}\\
\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}
\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Kohn-Sham levels visualized
+ }
+
+ \begin{minipage}{6cm}
+ \underline{\hkl<0 0 -1> configuration}
+ \begin{center}
+ \includegraphics[height=8cm]{c_100_mig_vasp/100_ksl.ps}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \underline{Saddle point configuration}
+ \begin{center}
+ \includegraphics[height=8cm]{c_100_mig_vasp/im_ksl.ps}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
\begin{slide}
{\large\bf\boldmath
in the $3\times 3\times 3$ Type 2 supercell
}
+ \includegraphics[width=6cm]{c_00-1_0-10_mig_vasp.ps}
+
\end{slide}
\begin{slide}
}
& \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\\
+ \hkl<-1 0 0>, \hkl<0 -1 0> & 3.93014 & 4.43414 & 6.02814 & 6.02414 \\
\hline
\end{tabular}
\end{slide}
+\begin{slide}
+
+ \begin{minipage}{5cm}
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \scriptsize
+
+ Initial insterstital at: $\frac{1}{4}\hkl<1 1 1>$
+
+ Relative silicon neighbour positions:
+ \begin{enumerate}
+ \item The dumbbell Si
+ \item $\frac{1}{4}\hkl<1 1 -1>$, $\frac{1}{4}\hkl<-1 -1 -1>$
+ \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 $\frac{1}{4}\hkl<1 -1 1>$, $\frac{1}{4}\hkl<-1 1 1>$
+ \item $\frac{1}{4}\hkl<-1 1 -3>$, $\frac{1}{4}\hkl<1 -1 -3>$
+ \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 $\frac{1}{4}\hkl<-1 -3 1>$, $\frac{1}{4}\hkl<-3 -1 1>$,
+ $\frac{1}{4}\hkl<1 3 1>$, $\frac{1}{4}\hkl<3 1 1>$
+ \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}
+ One of a kind\\
+ {\color{red}Two of a kind}\\
+ {\color{blue}Four of a kind}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \includegraphics[width=8cm]{c_100_next_neighbours_02.eps}
+ \begin{center}
+ \includegraphics[width=5cm]{c_100_res_bonds_vasp.ps}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
\begin{slide}
{\large\bf