-\begin{minipage}{2.7cm}
-%\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\
-\vspace{0.2cm}
-\includegraphics[width=2.8cm]{c_pd_albe/bc_bonds.eps}\\
-\end{minipage}
-
-\framebox{
- \tiny
- \begin{minipage}[t]{6.5cm}
- \begin{minipage}[t]{1.2cm}
- {\color{red}Si}\\
- {\tiny sp$^3$}\\[0.8cm]
- \underline{${\color{black}\uparrow}$}
- \underline{${\color{black}\uparrow}$}
- \underline{${\color{black}\uparrow}$}
- \underline{${\color{red}\uparrow}$}\\
- sp$^3$
- \end{minipage}
- \begin{minipage}[t]{1.4cm}
- \begin{center}
- {\color{red}M}{\color{blue}O}\\[0.8cm]
- \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
- $\sigma_{\text{ab}}$\\[0.5cm]
- \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
- $\sigma_{\text{b}}$
- \end{center}
- \end{minipage}
- \begin{minipage}[t]{1.0cm}
- \begin{center}
- {\color{blue}C}\\
- {\tiny sp}\\[0.2cm]
- \underline{${\color{white}\uparrow\uparrow}$}
- \underline{${\color{white}\uparrow\uparrow}$}\\
- 2p\\[0.4cm]
- \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
- \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
- sp
- \end{center}
- \end{minipage}
- \begin{minipage}[t]{1.4cm}
- \begin{center}
- {\color{blue}M}{\color{green}O}\\[0.8cm]
- \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
- $\sigma_{\text{ab}}$\\[0.5cm]
- \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
- $\sigma_{\text{b}}$
- \end{center}
- \end{minipage}
- \begin{minipage}[t]{1.2cm}
- \begin{flushright}
- {\color{green}Si}\\
- {\tiny sp$^3$}\\[0.8cm]
- \underline{${\color{green}\uparrow}$}
- \underline{${\color{black}\uparrow}$}
- \underline{${\color{black}\uparrow}$}
- \underline{${\color{black}\uparrow}$}\\
- sp$^3$
- \end{flushright}
- \end{minipage}
- \end{minipage}
-}\\[0.4cm]
-
-%\framebox{
-\begin{minipage}{3.0cm}
-%\scriptsize
-\underline{Charge density}\\
-{\color{gray}$\bullet$} Spin up\\
-{\color{green}$\bullet$} Spin down\\
-{\color{blue}$\bullet$} Resulting spin up\\
-{\color{yellow}$\bullet$} Si atoms\\
-{\color{red}$\bullet$} C atom
-\end{minipage}
-\begin{minipage}{3.6cm}
-\includegraphics[width=3.8cm]{c_100_mig_vasp/im_spin_diff.eps}
-\end{minipage}
-%}
-
-\end{flushright}
-
-\end{minipage}
-\begin{pspicture}(0,0)(0,0)
-\psline[linecolor=gray,linewidth=0.05cm](-7.8,-8.7)(-7.8,0)
-\end{pspicture}
-
-\end{slide}
-
-\begin{slide}
-
-\headphd
-{\large\bf\boldmath
- C interstitial migration --- ab initio
-}
-
-\scriptsize
-
-\vspace{0.1cm}
-
-\begin{minipage}{6.8cm}
-\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps}
-\end{minipage}
-\begin{minipage}{0.2cm}
-$\rightarrow$
-\end{minipage}
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/bc_2333.eps}
-\end{minipage}
-\begin{minipage}{0.2cm}
-$\rightarrow$
-\end{minipage}
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/100_next_2333.eps}
-\end{minipage}\\[0.1cm]
-Spin polarization\\
-$\Rightarrow$ BC configuration constitutes local minimum\\
-$\Rightarrow$ Migration barrier to reach BC | $\Delta E=\unit[1.2]{eV}$
-\end{minipage}
-\begin{minipage}{5.4cm}
-\includegraphics[width=6.0cm]{im_00-1_nosym_sp_fullct_thesis_vasp_s.ps}
-\end{minipage}\\[0.2cm]
-%\hrule
-%
-\begin{minipage}{6.8cm}
-\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 -1 0]}\\
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps}
-\end{minipage}
-\begin{minipage}{0.2cm}
-$\rightarrow$
-\end{minipage}
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/00-1-0-10_2333.eps}
-\end{minipage}
-\begin{minipage}{0.2cm}
-$\rightarrow$
-\end{minipage}
-\begin{minipage}{2.0cm}
-\includegraphics[width=2.0cm]{c_pd_vasp/0-10_2333.eps}
-\end{minipage}\\[0.1cm]
-$\Delta E=\unit[0.9]{eV}$ | Experimental values: \unit[0.70--0.87]{eV}\\
-$\Rightarrow$ {\color{red}Migration mechanism identified!}\\
-Note: Change in orientation
-\end{minipage}
-\begin{minipage}{5.4cm}
-\includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps}
-\end{minipage}\\[0.1cm]
-%
-\begin{center}
-Reorientation pathway composed of two consecutive processes of the above type
-\end{center}
-
-\end{slide}
-
-\begin{slide}
-
-\headphd
-{\large\bf\boldmath
- C interstitial migration --- analytical potential
-}
-
-\scriptsize
-
-\vspace{0.3cm}
-
-\begin{minipage}[t]{6.0cm}
-{\bf\boldmath BC to \hkl[0 0 -1] transition}\\[0.2cm]
-\includegraphics[width=6.0cm]{bc_00-1_albe_s.ps}\\
-\begin{itemize}
- \item Lowermost migration barrier
- \item $\Delta E \approx \unit[2.2]{eV}$
- \item 2.4 times higher than ab initio result
- \item Different pathway
-\end{itemize}
-\end{minipage}
-\begin{minipage}[t]{0.2cm}
-\hfill
-\end{minipage}
-\begin{minipage}[t]{6.0cm}
-{\bf\boldmath Transition involving a \hkl<1 1 0> configuration}
-\vspace{0.1cm}
-\begin{itemize}
- \item Bond-centered configuration unstable\\
- $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell
- \item Minima of the \hkl[0 0 -1] to \hkl[0 -1 0] transition\\
- $\rightarrow$ \ci{} \hkl<1 1 0> DB
-\end{itemize}
-\vspace{0.1cm}
-\includegraphics[width=6.0cm]{00-1_110_0-10_mig_albe.ps}
-\begin{itemize}
- \item $\Delta E \approx \unit[2.2]{eV} \text{ \& } \unit[0.9]{eV}$
- \item 2.4 -- 3.4 times higher than ab initio result
- \item After all: Change of the DB orientation
-\end{itemize}