From 17d5c879c418790a154098e51c524eca183c4d98 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 5 Jan 2012 21:20:04 +0100 Subject: [PATCH] forgot to change ... --- posic/talks/defense.tex | 414 ++++++++++++++++++++-------------------- 1 file changed, 207 insertions(+), 207 deletions(-) diff --git a/posic/talks/defense.tex b/posic/talks/defense.tex index 2ae5461..d41cff2 100644 --- a/posic/talks/defense.tex +++ b/posic/talks/defense.tex @@ -885,77 +885,6 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\ \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\\ @@ -1030,142 +959,6 @@ $E_{\text{f}}=5.18\text{ eV}$\\ \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 @@ -2332,5 +2125,212 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\ \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} -- 2.39.2