X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fmpi_app.tex;h=3410dca0a91ba27de779d9623b9313d99a562739;hp=e4cdd485901ab5dbde0bc2bf829d7f9e861eaf1f;hb=746f2f655599d7f94bf80cd968e6980f3f6f423e;hpb=ab8104bce0b6ea93877f9a5102a9fa933c4bf17f

diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex
index e4cdd48..3410dca 100644
--- a/posic/talks/mpi_app.tex
+++ b/posic/talks/mpi_app.tex
@@ -1175,20 +1175,16 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\
 
 \end{slide}
 
-% continue here
-\fi
-
 \begin{slide}
 
- \footnotesize
-
-\begin{minipage}{9.5cm}
+\footnotesize
 
 \headphd
- {\large\bf
-  Si self-interstitial point defects in silicon\\[0.1cm]
- }
+{\large\bf
+ Si self-interstitial point defects in silicon\\[0.1cm]
+}
 
+\begin{center}
 \begin{tabular}{l c c c c c}
 \hline
  $E_{\text{f}}$ [eV] & \hkl<1 1 0> DB & H & T & \hkl<1 0 0> DB & V \\
@@ -1196,24 +1192,40 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\
  \textsc{vasp} & \underline{3.39} & 3.42 & 3.77 & 4.41 & 3.63 \\
  Erhart/Albe & 4.39 & 4.48$^*$ & \underline{3.40} & 5.42 & 3.13 \\
 \hline
-\end{tabular}\\[0.3cm]
+\end{tabular}\\[0.4cm]
+\end{center}
 
-\begin{minipage}{4.7cm}
-\includegraphics[width=4.7cm]{e_kin_si_hex.ps}
+\begin{minipage}{3cm}
+\begin{center}
+\underline{Vacancy}\\
+\includegraphics[width=2.8cm]{si_pd_albe/vac.eps}
+\end{center}
 \end{minipage}
-\begin{minipage}{4.7cm}
+\begin{minipage}{3cm}
 \begin{center}
-{\tiny nearly T $\rightarrow$ T}\\
+\underline{\hkl<1 1 0> DB}\\
+\includegraphics[width=2.8cm]{si_pd_albe/110_bonds.eps}
 \end{center}
-\includegraphics[width=4.7cm]{nhex_tet.ps}
-\end{minipage}\\[0.1cm]
+\end{minipage}
+\begin{minipage}{3cm}
+\begin{center}
+\underline{\hkl<1 0 0> DB}\\
+\includegraphics[width=2.8cm]{si_pd_albe/100_bonds.eps}
+\end{center}
+\end{minipage}
+\begin{minipage}{3cm}
+\begin{center}
+\underline{Tetrahedral}\\
+\includegraphics[width=2.8cm]{si_pd_albe/tet_bonds.eps}
+\end{center}
+\end{minipage}\\
 
 \underline{Hexagonal} \hspace{2pt}
 \href{../video/si_self_int_hexa.avi}{$\rhd$}\\[0.1cm]
 \framebox{
 \begin{minipage}{2.7cm}
 $E_{\text{f}}^*=4.48\text{ eV}$\\
-\includegraphics[width=2.7cm]{si_pd_albe/hex_a.eps}
+\includegraphics[width=2.7cm]{si_pd_albe/hex_a_bonds.eps}
 \end{minipage}
 \begin{minipage}{0.4cm}
 \begin{center}
@@ -1222,29 +1234,14 @@ $\Rightarrow$
 \end{minipage}
 \begin{minipage}{2.7cm}
 $E_{\text{f}}=3.96\text{ eV}$\\
-\includegraphics[width=2.8cm]{si_pd_albe/hex.eps}
+\includegraphics[width=2.8cm]{si_pd_albe/hex_bonds.eps}
 \end{minipage}
 }
-\begin{minipage}{2.9cm}
-\begin{flushright}
-\underline{Vacancy}\\
-\includegraphics[width=3.0cm]{si_pd_albe/vac.eps}
-\end{flushright}
-\end{minipage}
-
-\end{minipage}
-\begin{minipage}{2.5cm}
-
-\begin{flushright}
-\vspace*{0.2cm}
-\underline{\hkl<1 1 0> dumbbell}\\
-\includegraphics[width=3.0cm]{si_pd_albe/110.eps}\\
-\underline{Tetrahedral}\\
-\includegraphics[width=3.0cm]{si_pd_albe/tet.eps}\\
-\underline{\hkl<1 0 0> dumbbell}\\
-\includegraphics[width=3.0cm]{si_pd_albe/100.eps}
-\end{flushright}
-
+\begin{minipage}{5.5cm}
+\begin{center}
+{\tiny nearly T $\rightarrow$ T}\\
+\end{center}
+\includegraphics[width=6.0cm]{nhex_tet.ps}
 \end{minipage}
 
 \end{slide}
@@ -1254,159 +1251,119 @@ $E_{\text{f}}=3.96\text{ eV}$\\
 \footnotesize
 
 \headphd
- {\large\bf
-  C interstitial point defects in silicon\\[-0.1cm]
- }
+{\large\bf
+ C interstitial point defects in silicon\\
+}
 
-{\scriptsize
 \begin{tabular}{l c c c c c c r}
 \hline
- $E_{\text{f}}$ & T & H & \hkl<1 0 0> DB & \hkl<1 1 0> DB & S & B & \cs{} \& \si\\
+ $E_{\text{f}}$ [eV] & T & H & \hkl<1 0 0> DB & \hkl<1 1 0> DB & S & B &
+ {\color{black} \cs{} \& \si}\\
 \hline
  \textsc{vasp} & unstable & unstable & \underline{3.72} & 4.16 & 1.95 & 4.66 & {\color{green}4.17}\\
- Erhart/Albe MD & 6.09 & 9.05$^*$ & \underline{3.88} & 5.18 & {\color{red}0.75} & 5.59$^*$ & {\color{green}4.43} \\
+ Erhart/Albe & 6.09 & 9.05$^*$ & \underline{3.88} & 5.18 & {\color{red}0.75} & 5.59$^*$ & {\color{green}4.43} \\
 \hline
-\end{tabular}
-}\\[0.1cm]
+\end{tabular}\\[0.1cm]
 
 \framebox{
-\begin{minipage}{2.7cm}
+\begin{minipage}{2.8cm}
 \underline{Hexagonal} \hspace{2pt}
 \href{../video/c_in_si_int_hexa.avi}{$\rhd$}\\
 $E_{\text{f}}^*=9.05\text{ eV}$\\
-\includegraphics[width=2.7cm]{c_pd_albe/hex.eps}
+\includegraphics[width=2.8cm]{c_pd_albe/hex_bonds.eps}
 \end{minipage}
 \begin{minipage}{0.4cm}
 \begin{center}
 $\Rightarrow$
 \end{center}
 \end{minipage}
-\begin{minipage}{2.7cm}
+\begin{minipage}{2.8cm}
 \underline{\hkl<1 0 0>}\\
 $E_{\text{f}}=3.88\text{ eV}$\\
-\includegraphics[width=2.7cm]{c_pd_albe/100.eps}
+\includegraphics[width=2.8cm]{c_pd_albe/100_bonds.eps}
 \end{minipage}
 }
-\begin{minipage}{2cm}
+\begin{minipage}{1.4cm}
 \hfill
 \end{minipage}
-\begin{minipage}{3cm}
+\begin{minipage}{3.0cm}
 \begin{flushright}
 \underline{Tetrahedral}\\
-\includegraphics[width=3.0cm]{c_pd_albe/tet.eps}
+\includegraphics[width=3.0cm]{c_pd_albe/tet_bonds.eps}
 \end{flushright}
 \end{minipage}
 
 \framebox{
-\begin{minipage}{2.7cm}
+\begin{minipage}{2.8cm}
 \underline{Bond-centered}\\
 $E_{\text{f}}^*=5.59\text{ eV}$\\
-\includegraphics[width=2.7cm]{c_pd_albe/bc.eps}
+\includegraphics[width=2.8cm]{c_pd_albe/bc_bonds.eps}
 \end{minipage}
 \begin{minipage}{0.4cm}
 \begin{center}
 $\Rightarrow$
 \end{center}
 \end{minipage}
-\begin{minipage}{2.7cm}
+\begin{minipage}{2.8cm}
 \underline{\hkl<1 1 0> dumbbell}\\
 $E_{\text{f}}=5.18\text{ eV}$\\
-\includegraphics[width=2.7cm]{c_pd_albe/110.eps}
+\includegraphics[width=2.8cm]{c_pd_albe/110_bonds.eps}
 \end{minipage}
 }
-\begin{minipage}{2cm}
+\begin{minipage}{1.4cm}
 \hfill
 \end{minipage}
-\begin{minipage}{3cm}
+\begin{minipage}{3.0cm}
 \begin{flushright}
 \underline{Substitutional}\\
-\includegraphics[width=3.0cm]{c_pd_albe/sub.eps}
+\includegraphics[width=3.0cm]{c_pd_albe/sub_bonds.eps}
 \end{flushright}
 \end{minipage}
 
 \end{slide}
 
-\end{document}
-\ifnum1=0
-
 \begin{slide}
 
-\footnotesize
+\headphd
+{\large\bf\boldmath
+ C-Si dimer \& bond-centered interstitial configuration
+}
 
- {\large\bf\boldmath
-  C \hkl<1 0 0> dumbbell interstitial configuration\\
- }
+\footnotesize
 
-{\tiny
-\begin{tabular}{l c c c c c c c c}
-\hline
- Distances [nm] & $r(1C)$ & $r(2C)$ & $r(3C)$ & $r(12)$ & $r(13)$ & $r(34)$ & $r(23)$ & $r(25)$ \\
-\hline
-Erhart/Albe & 0.175 & 0.329 & 0.186 & 0.226 & 0.300 & 0.343 & 0.423 & 0.425 \\
-VASP & 0.174 & 0.341 & 0.182 & 0.229 & 0.286 & 0.347 & 0.422 & 0.417 \\
-\hline
-\end{tabular}\\[0.2cm]
-\begin{tabular}{l c c c c }
-\hline
- Angles [$^{\circ}$] & $\theta_1$ & $\theta_2$ & $\theta_3$ & $\theta_4$ \\
-\hline
-Erhart/Albe & 140.2 & 109.9 & 134.4 & 112.8 \\
-VASP & 130.7 & 114.4 & 146.0 & 107.0 \\
-\hline
-\end{tabular}\\[0.2cm]
-\begin{tabular}{l c c c}
-\hline
- Displacements [nm]& $a$ & $b$ & $|a|+|b|$ \\
-\hline
-Erhart/Albe & 0.084 & -0.091 & 0.175 \\
-VASP & 0.109 & -0.065 & 0.174 \\
-\hline
-\end{tabular}\\[0.6cm]
-}
+\vspace{0.1cm}
 
-\begin{minipage}{3.0cm}
+\begin{minipage}[t]{4.1cm}
+{\bf\boldmath C \hkl<1 0 0> DB interstitial}\\[0.1cm]
+\begin{minipage}{2.0cm}
 \begin{center}
 \underline{Erhart/Albe}
-\includegraphics[width=3.0cm]{c_pd_albe/100_cmp.eps}
+\includegraphics[width=2.0cm]{c_pd_albe/100_cmp.eps}
 \end{center}
 \end{minipage}
-\begin{minipage}{3.0cm}
+\begin{minipage}{2.0cm}
 \begin{center}
-\underline{VASP}
-\includegraphics[width=3.0cm]{c_pd_vasp/100_cmp.eps}
+\underline{\textsc{vasp}}
+\includegraphics[width=2.0cm]{c_pd_vasp/100_cmp.eps}
 \end{center}
-\end{minipage}\\
-
-\begin{picture}(0,0)(-185,10)
-\includegraphics[width=6.8cm]{100-c-si-db_cmp.eps}
-\end{picture}
-\begin{picture}(0,0)(-280,-150)
-\includegraphics[width=3.3cm]{c_pd_vasp/eden.eps}
-\end{picture}
-
-\begin{pspicture}(0,0)(0,0)
-\psellipse[linecolor=green](5.18,5.92)(0.5,0.3)
-\psellipse[linecolor=red](3.45,5.92)(1.0,0.4)
-\psellipse[linecolor=blue](2.7,6.92)(0.9,0.2)
-\psellipse[linecolor=blue](4.65,6.92)(0.9,0.2)
-\end{pspicture}
-
-\end{slide}
-
-\begin{slide}
-
-\small
-
-\begin{minipage}{8.5cm}
-
- {\large\bf
-  Bond-centered interstitial configuration\\[-0.1cm]
- }
-
-\begin{minipage}{3.0cm}
-\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\
+\end{minipage}\\[0.2cm]
+Si-C-Si bond angle $\rightarrow$ \unit[180]{$^{\circ}$}\\
+$\Rightarrow$ $sp$ hybridization\\[0.1cm]
+Si-Si-Si bond angle $\rightarrow$ \unit[120]{$^{\circ}$}\\
+$\Rightarrow$ $sp^2$ hybridization
+\begin{center}
+\includegraphics[width=3.4cm]{c_pd_vasp/eden.eps}\\[-0.1cm]
+{\tiny Charge density isosurface}
+\end{center}
+\end{minipage}
+\begin{minipage}{0.2cm}
+\hfill
 \end{minipage}
-\begin{minipage}{5.2cm}
+\begin{minipage}[t]{8.1cm}
+\begin{flushright}
+{\bf Bond-centered interstitial}\\[0.1cm]
+\begin{minipage}{4.4cm}
+%\scriptsize
 \begin{itemize}
  \item Linear Si-C-Si bond
  \item Si: one C \& 3 Si neighbours
@@ -1415,6 +1372,11 @@ VASP & 0.109 & -0.065 & 0.174 \\
        Real local minimum!
 \end{itemize}
 \end{minipage}
+\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
@@ -1470,392 +1432,202 @@ VASP & 0.109 & -0.065 & 0.174 \\
   \end{flushright}
   \end{minipage}
  \end{minipage}
-}\\[0.1cm]
+}\\[0.4cm]
 
-\framebox{
-\begin{minipage}{4.5cm}
-\includegraphics[width=4cm]{c_100_mig_vasp/im_spin_diff.eps}
-\end{minipage}
-\begin{minipage}{3.5cm}
+%\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}
-\begin{minipage}{4.2cm}
-\begin{flushright}
-\includegraphics[width=4.3cm]{c_pd_vasp/bc_2333_ksl.ps}\\
-{\color{green}$\Box$} {\tiny unoccupied}\\
-{\color{red}$\bullet$} {\tiny occupied}
+%}
+
 \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}
 
- {\large\bf\boldmath
-  Migration of the C \hkl<1 0 0> dumbbell interstitial
- }
+\headphd
+{\large\bf\boldmath
+ C interstitial migration --- ab initio
+}
 
 \scriptsize
 
- {\small Investigated pathways}
+\vspace{0.1cm}
 
-\begin{minipage}{8.5cm}
-\begin{minipage}{8.3cm}
-\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1>}\\
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
-\end{minipage}
-\begin{minipage}{0.4cm}
-$\rightarrow$
-\end{minipage}
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/bc_2333.eps}
-\end{minipage}
-\begin{minipage}{0.4cm}
-$\rightarrow$
+\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}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/100_next_2333.eps}
-\end{minipage}
-\end{minipage}\\
-\begin{minipage}{8.3cm}
-\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0>}\\
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
-\end{minipage}
-\begin{minipage}{0.4cm}
+\begin{minipage}{0.2cm}
 $\rightarrow$
 \end{minipage}
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/00-1-0-10_2333.eps}
+\begin{minipage}{2.0cm}
+\includegraphics[width=2.0cm]{c_pd_vasp/bc_2333.eps}
 \end{minipage}
-\begin{minipage}{0.4cm}
+\begin{minipage}{0.2cm}
 $\rightarrow$
 \end{minipage}
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/0-10_2333.eps}
-\end{minipage}
-\end{minipage}\\
-\begin{minipage}{8.3cm}
-\underline{\hkl<0 0 -1> $\rightarrow$ \hkl<0 -1 0> (in place)}\\
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/100_2333.eps}
+\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}{0.4cm}
+\begin{minipage}{0.2cm}
 $\rightarrow$
 \end{minipage}
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/00-1_ip0-10_2333.eps}
+\begin{minipage}{2.0cm}
+\includegraphics[width=2.0cm]{c_pd_vasp/00-1-0-10_2333.eps}
 \end{minipage}
-\begin{minipage}{0.4cm}
+\begin{minipage}{0.2cm}
 $\rightarrow$
 \end{minipage}
-\begin{minipage}{2.4cm}
-\includegraphics[width=2.4cm]{c_pd_vasp/0-10_ip_2333.eps}
-\end{minipage}
-\end{minipage}
-\end{minipage}
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  Migration of the C \hkl<1 0 0> dumbbell interstitial
- }
-
-\scriptsize
-
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.8cm]{im_00-1_nosym_sp_fullct_thesis.ps}\\[0.45cm]
-\end{flushleft}
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=1cm]{vasp_mig/00-1.eps}
-\end{picture}
-\begin{picture}(0,0)(-5,0)
-\includegraphics[width=1cm]{vasp_mig/bc_00-1_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,0)
-\includegraphics[width=1cm]{vasp_mig/bc.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{110_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace*{0.35cm}
-\end{minipage}
-}
-\begin{minipage}{0.3cm}
-\hfill
+\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}
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushright}
-\includegraphics[width=5.9cm]{vasp_mig/00-1_0-10_nosym_sp_fullct.ps}\\[0.5cm]
-\end{flushright}
-\begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=1cm]{vasp_mig/00-1_a.eps}
-\end{picture}
-\begin{picture}(0,0)(5,0)
-\includegraphics[width=1cm]{vasp_mig/00-1_0-10_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,0)
-\includegraphics[width=1cm]{vasp_mig/0-10.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
-\end{center}
-\vspace*{0.3cm}
-\end{minipage}\\
-}
-
-\vspace*{0.05cm}
-
-\framebox{
-\begin{minipage}{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.9cm]{vasp_mig/00-1_ip0-10_nosym_sp_fullct.ps}\\[0.6cm]
-\end{flushleft}
+\begin{minipage}{5.4cm}
+\includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps}
+\end{minipage}\\[0.1cm]
+%
 \begin{center}
-\begin{picture}(0,0)(60,0)
-\includegraphics[width=0.9cm]{vasp_mig/00-1_b.eps}
-\end{picture}
-\begin{picture}(0,0)(10,0)
-\includegraphics[width=0.9cm]{vasp_mig/00-1_ip0-10_sp.eps}
-\end{picture}
-\begin{picture}(0,0)(-60,0)
-\includegraphics[width=0.9cm]{vasp_mig/0-10_b.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,10)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,0)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}
+Reorientation pathway composed of two consecutive processes of the above type
 \end{center}
-\vspace*{0.3cm}
-\end{minipage}
-}
-\begin{minipage}{0.3cm}
-\hfill
-\end{minipage}
-\begin{minipage}{6.5cm}
-VASP results
-\begin{itemize}
- \item Energetically most favorable path
-       \begin{itemize}
-        \item Path 2
-        \item Activation energy: $\approx$ 0.9 eV 
-        \item Experimental values: 0.73 ... 0.87 eV
-       \end{itemize}
-       $\Rightarrow$ {\color{blue}Diffusion} path identified!
- \item Reorientation (path 3)
-       \begin{itemize}
-        \item More likely composed of two consecutive steps of type 2
-        \item Experimental values: 0.77 ... 0.88 eV
-       \end{itemize}
-       $\Rightarrow$ {\color{blue}Reorientation} transition identified!
-\end{itemize}
-\end{minipage}
 
 \end{slide}
 
 \begin{slide}
 
- {\large\bf\boldmath
-  Migration of the C \hkl<1 0 0> dumbbell interstitial
- }
+\headphd
+{\large\bf\boldmath
+ C interstitial migration --- analytical potential
+}
 
 \scriptsize
 
- \vspace{0.1cm}
-
-\begin{minipage}{6.5cm}
-
-\framebox{
-\begin{minipage}[t]{5.9cm}
-\begin{flushleft}
-\includegraphics[width=5.9cm]{bc_00-1.ps}\\[2.35cm]
-\end{flushleft}
-\begin{center}
-\begin{pspicture}(0,0)(0,0)
-\psframe[linecolor=red,fillstyle=none](-2.8,1.35)(3.3,2.7)
-\end{pspicture}
-\begin{picture}(0,0)(60,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_00.eps}
-\end{picture}
-\begin{picture}(0,0)(5,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_01.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,-50)
-\includegraphics[width=1cm]{albe_mig/bc_00-1_red_02.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,-40)
-\includegraphics[width=1cm]{110_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,-45)
-\includegraphics[height=0.9cm]{001_arrow.eps}
-\end{picture}\\
-\begin{pspicture}(0,0)(0,0)
-\psframe[linecolor=blue,fillstyle=none](-2.8,0)(3.3,1.6)
-\end{pspicture}
-\begin{picture}(0,0)(60,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_01.eps}
-\end{picture}
-\begin{picture}(0,0)(35,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_02.eps}
-\end{picture}
-\begin{picture}(0,0)(-5,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_03.eps}
-\end{picture}
-\begin{picture}(0,0)(-55,-15)
-\includegraphics[width=0.9cm]{albe_mig/bc_00-1_04.eps}
-\end{picture}
-\begin{picture}(0,0)(12.5,-5)
-\includegraphics[width=1cm]{100_arrow.eps}
-\end{picture}
-\begin{picture}(0,0)(90,-15)
-\includegraphics[height=0.9cm]{010_arrow.eps}
-\end{picture}
-\end{center}
-\end{minipage}
-}\\[0.1cm]
+\vspace{0.3cm}
 
-\begin{minipage}{5.9cm}
-Erhart/Albe results
+\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 Lowest activation energy: $\approx$ 2.2 eV
- \item 2.4 times higher than VASP
+ \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}
-
-\end{minipage}
-\begin{minipage}{6.5cm}
-
-\framebox{
-\begin{minipage}{5.9cm}
-%\begin{flushright}
-%\includegraphics[width=5.9cm]{00-1_0-10.ps}\\[0.75cm]
-%\end{flushright}
-%\begin{center}
-%\begin{pspicture}(0,0)(0,0)
-%\psframe[linecolor=red,fillstyle=none](-2.8,-0.25)(3.3,1.1)
-%\end{pspicture}
-%\begin{picture}(0,0)(60,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_00.eps}
-%\end{picture}
-%\begin{picture}(0,0)(0,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_min.eps}
-%\end{picture}
-%\begin{picture}(0,0)(-55,-5)
-%\includegraphics[width=0.9cm]{albe_mig/00-1_0-10_red_03.eps}
-%\end{picture}
-%\begin{picture}(0,0)(12.5,5)
-%\includegraphics[width=1cm]{100_arrow.eps}
-%\end{picture}
-%\begin{picture}(0,0)(90,0)
-%\includegraphics[height=0.9cm]{001_arrow.eps}
-%\end{picture}
-%\end{center}
-%\vspace{0.2cm}
-%\end{minipage}
-%}\\[0.2cm]
-%
-%\framebox{
-%\begin{minipage}{5.9cm}
-\includegraphics[width=5.9cm]{00-1_110_0-10_mig_albe.ps}
+\begin{minipage}[t]{0.2cm}
+\hfill
 \end{minipage}
-}\\[0.1cm]
-
-\begin{minipage}{5.9cm}
-Transition involving \ci{} \hkl<1 1 0>
+\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 Transition minima of path 2 \& 3\\
-       $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell
- \item Activation energy: $\approx$ 2.2 eV \& 0.9 eV
- \item 2.4 - 3.4 times higher than VASP
- \item Rotation of dumbbell orientation
+ \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}
+\end{minipage}
+
+\vspace{0.5cm}
 \begin{center}
-{\color{blue}Overestimated diffusion barrier}
+{\color{red}\bf Drastically overestimated diffusion barrier}
 \end{center}
-\end{minipage}
 
-\end{minipage}
+\begin{pspicture}(0,0)(0,0)
+\psline[linewidth=0.05cm,linecolor=gray](6.1,1.0)(6.1,9.3)
+\end{pspicture}
 
 \end{slide}
 
+% continue here
+\fi
+
 \begin{slide}
 
- {\large\bf\boldmath
-  Combinations with a C-Si \hkl<1 0 0>-type interstitial
- }
+\headphd
+{\large\bf\boldmath
+ Defect combinations
+}
 
 \small
 
-\vspace*{0.1cm}
-
-Binding energy: 
-$
-E_{\text{b}}=
-E_{\text{f}}^{\text{defect combination}}-
-E_{\text{f}}^{\text{C \hkl<0 0 -1> dumbbell}}-
-E_{\text{f}}^{\text{2nd defect}}
-$
-
-\vspace*{0.1cm}
+\vspace{0.2cm}
 
+\begin{minipage}{9cm}
 {\scriptsize
+Combinations of an initially created \ci{} \hkl[0 0 -1] DB\\
 \begin{tabular}{l c c c c c c}
 \hline
  $E_{\text{b}}$ [eV] & 1 & 2 & 3 & 4 & 5 & R\\
  \hline
- \hkl<0 0 -1> & {\color{red}-0.08} & -1.15 & {\color{red}-0.08} & 0.04 & -1.66 & -0.19\\
- \hkl<0 0 1> & 0.34 & 0.004 & -2.05 & 0.26 & -1.53 & -0.19\\
- \hkl<0 -1 0> & {\color{orange}-2.39} & -0.17 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
- \hkl<0 1 0> & {\color{cyan}-2.25} & -1.90 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
- \hkl<-1 0 0> & {\color{orange}-2.39} & -0.36 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
- \hkl<1 0 0> & {\color{cyan}-2.25} & -2.16 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
+ \hkl[0 0 -1] & {\color{red}-0.08} & -1.15 & {\color{red}-0.08} & 0.04 & -1.66 & -0.19\\
+ \hkl[0 0 1] & 0.34 & 0.004 & -2.05 & 0.26 & -1.53 & -0.19\\
+ \hkl[0 -1 0] & {\color{orange}-2.39} & -0.17 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
+ \hkl[0 1 0] & {\color{cyan}-2.25} & -1.90 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
+ \hkl[-1 0 0] & {\color{orange}-2.39} & -0.36 & {\color{cyan}-2.25} & {\color{purple}-0.12} & {\color{magenta}-1.88} & {\color{gray}-0.05}\\
+ \hkl[1 0 0] & {\color{cyan}-2.25} & -2.16 & {\color{green}-0.10} & {\color{blue}-0.27} & {\color{violet}-1.38} & {\color{yellow}-0.06}\\
  \hline
- C substitutional (C$_{\text{S}}$) & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\
- Vacancy & -5.39 ($\rightarrow$ C$_{\text{S}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\
+ C$_{\text{sub}}$ & 0.26 & -0.51 & -0.93 & -0.15 & 0.49 & -0.05\\
+ Vacancy & -5.39 ($\rightarrow$ C$_{\text{sub}}$) & -0.59 & -3.14 & -0.54 & -0.50 & -0.31\\
 \hline
 \end{tabular}
 }
+\end{minipage}
+\begin{minipage}{3cm}
+\includegraphics[width=3.5cm]{comb_pos.eps}
+\end{minipage}
 
 \vspace*{0.3cm}
 
 \footnotesize
 
-\begin{minipage}[t]{3.8cm}
-\underline{\hkl<1 0 0> at position 1}\\[0.1cm]
-\includegraphics[width=3.5cm]{00-1dc/2-25.eps}
+\begin{minipage}[t]{3.2cm}
+\underline{\hkl[1 0 0] at position 1}\\[0.1cm]
+\includegraphics[width=2.8cm]{00-1dc/2-25.eps}
 \end{minipage}
-\begin{minipage}[t]{3.5cm}
-\underline{\hkl<0 -1 0> at position 1}\\[0.1cm]
-\includegraphics[width=3.2cm]{00-1dc/2-39.eps}
+\begin{minipage}[t]{3.2cm}
+\underline{\hkl[0 -1 0] at position 1}\\[0.1cm]
+\includegraphics[width=2.8cm]{00-1dc/2-39.eps}
 \end{minipage}
 \begin{minipage}[t]{5.5cm}
 \begin{itemize}
@@ -1872,12 +1644,12 @@ $
 \end{itemize}
 \end{minipage}
 
-\begin{picture}(0,0)(-295,-130)
-\includegraphics[width=3.5cm]{comb_pos.eps}
-\end{picture}
 
 \end{slide}
 
+\end{document}
+\ifnum1=0
+
 \begin{slide}
 
  {\large\bf\boldmath