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diff --git a/posic/talks/defense.tex b/posic/talks/defense.tex
index 2ae5461..d41cff2 100644 (file)
--- a/posic/talks/defense.tex
+++ b/posic/talks/defense.tex
@@ -885,77 +885,6 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\
 
 \footnotesize
 
 
 \footnotesize
 

-\headphd
-{\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 \\
-\hline
- \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}\\[0.4cm]
-\end{center}
-
-\begin{minipage}{3cm}
-\begin{center}
-\underline{Vacancy}\\
-\includegraphics[width=2.8cm]{si_pd_albe/vac.eps}
-\end{center}
-\end{minipage}
-\begin{minipage}{3cm}
-\begin{center}
-\underline{\hkl<1 1 0> DB}\\
-\includegraphics[width=2.8cm]{si_pd_albe/110_bonds.eps}
-\end{center}
-\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_bonds.eps}
-\end{minipage}
-\begin{minipage}{0.4cm}
-\begin{center}
-$\Rightarrow$
-\end{center}
-\end{minipage}
-\begin{minipage}{2.7cm}
-$E_{\text{f}}=3.96\text{ eV}$\\
-\includegraphics[width=2.8cm]{si_pd_albe/hex_bonds.eps}
-\end{minipage}
-}
-\begin{minipage}{5.5cm}
-\begin{center}
-{\tiny nearly T $\rightarrow$ T}\\
-\end{center}
-\includegraphics[width=6.0cm]{nhex_tet.ps}
-\end{minipage}
-
-\end{slide}
-
-\begin{slide}
-
-\footnotesize
-

 \headphd
 {\large\bf
  C interstitial point defects in silicon\\
 \headphd
 {\large\bf
  C interstitial point defects in silicon\\


@@ -1030,142 +959,6 @@ $E_{\text{f}}=5.18\text{ eV}$\\
 
 \begin{slide}
 
 
 \begin{slide}
 

-\headphd
-{\large\bf\boldmath
- C-Si dimer \& bond-centered interstitial configuration
-}
-
-\footnotesize
-
-\vspace{0.1cm}
-
-\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=2.0cm]{c_pd_albe/100_cmp.eps}
-\end{center}
-\end{minipage}
-\begin{minipage}{2.0cm}
-\begin{center}
-\underline{\textsc{vasp}}
-\includegraphics[width=2.0cm]{c_pd_vasp/100_cmp.eps}
-\end{center}
-\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}[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
- \item Spin polarized calculations
- \item No saddle point!\\
-       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
- \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
 \headphd
 {\large\bf\boldmath
  C interstitial migration --- ab initio


@@ -2332,5 +2125,212 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\
 
 \end{slide}
 
 
 \end{slide}
 

+\begin{slide}
+
+\footnotesize
+
+\headphd
+{\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 \\
+\hline
+ \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}\\[0.4cm]
+\end{center}
+
+\begin{minipage}{3cm}
+\begin{center}
+\underline{Vacancy}\\
+\includegraphics[width=2.8cm]{si_pd_albe/vac.eps}
+\end{center}
+\end{minipage}
+\begin{minipage}{3cm}
+\begin{center}
+\underline{\hkl<1 1 0> DB}\\
+\includegraphics[width=2.8cm]{si_pd_albe/110_bonds.eps}
+\end{center}
+\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_bonds.eps}
+\end{minipage}
+\begin{minipage}{0.4cm}
+\begin{center}
+$\Rightarrow$
+\end{center}
+\end{minipage}
+\begin{minipage}{2.7cm}
+$E_{\text{f}}=3.96\text{ eV}$\\
+\includegraphics[width=2.8cm]{si_pd_albe/hex_bonds.eps}
+\end{minipage}
+}
+\begin{minipage}{5.5cm}
+\begin{center}
+{\tiny nearly T $\rightarrow$ T}\\
+\end{center}
+\includegraphics[width=6.0cm]{nhex_tet.ps}
+\end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+\headphd
+{\large\bf\boldmath
+ C-Si dimer \& bond-centered interstitial configuration
+}
+
+\footnotesize
+
+\vspace{0.1cm}
+
+\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=2.0cm]{c_pd_albe/100_cmp.eps}
+\end{center}
+\end{minipage}
+\begin{minipage}{2.0cm}
+\begin{center}
+\underline{\textsc{vasp}}
+\includegraphics[width=2.0cm]{c_pd_vasp/100_cmp.eps}
+\end{center}
+\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}[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
+ \item Spin polarized calculations
+ \item No saddle point!\\
+       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
+ \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}
+

 \end{document}
 
 \end{document}