From fb4fac6ca2177733e8994e23d66fdfc25ac77172 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 8 Nov 2011 00:06:06 +0100 Subject: [PATCH] ifinished 100 db and bc conf --- posic/talks/mpi_app.tex | 245 +++++++++++++++++----------------------- 1 file changed, 104 insertions(+), 141 deletions(-) diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex index e4cdd48..687e0ca 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} +\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} -\includegraphics[width=4.7cm]{nhex_tet.ps} -\end{minipage}\\[0.1cm] +\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 +1251,122 @@ $E_{\text{f}}=3.96\text{ eV}$\\ \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 +% continue here +\fi \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 +1375,9 @@ 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}\\ +\end{minipage} \framebox{ \tiny @@ -1470,32 +1433,32 @@ 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}{2.8cm} +\scriptsize +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} \end{slide} +\end{document} +\ifnum1=0 + \begin{slide} {\large\bf\boldmath -- 2.39.2