From a0de99489e165b91847f73ca5e5b2508330cf8dc Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 1 Oct 2009 18:32:38 +0200 Subject: [PATCH] rearranged + maybe some new stuff :) --- posic/talks/upb-ua-xc.tex | 246 ++++++++++++++++++++++---------------- 1 file changed, 140 insertions(+), 106 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 80895ac..9b02f86 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1489,6 +1489,53 @@ POTIM = 0.1 \end{slide} +\begin{slide} + + {\large\bf\boldmath + C \hkl<1 0 0> interstitial migration (VASP) + } + + \small + + \begin{minipage}{6.2cm} + \begin{itemize} + \item $3\times 3\times 3$ Type 2 supercell + \item \hkl<1 1 0> constraints applied + (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch}) + \item Move from \hkl<1 0 0> towards\\ + bond centered configuration + \end{itemize} + \underline{Sd Rot usage (POSCAR):} +\begin{verbatim} +cubic diamond +5.480 + 3.0 0.0 0.0 + 0.0 3.0 0.0 + 0.0 0.0 3.0 +216 1 +Transformed selective dynamics +45.0 0.0 +Direct + ... +\end{verbatim} +Only works in direct mode!\\ +$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ + \end{minipage} + \begin{minipage}{6.2cm} + \includegraphics[width=5cm]{c_100_110sp-i_2333_vasp.ps} + \includegraphics[width=5cm]{c_100_110sp-i_2333_rc_vasp.ps}\\ + {\color{red}One fixed Si atom not enough!}\\ + Video: \href{../video/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{remote url}}$}\\ + \end{minipage} + + {\color{blue} + Next: Migration calculation in 2333 using CRT + (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>) + } + +\end{slide} + \begin{slide} {\large\bf\boldmath @@ -1587,71 +1634,6 @@ POTIM = 0.1 \end{slide} -\begin{slide} - - {\large\bf\boldmath - C \hkl<1 0 0> interstitial migration (VASP) - } - - \small - - \begin{minipage}{6.2cm} - \begin{itemize} - \item $3\times 3\times 3$ Type 2 supercell - \item \hkl<1 1 0> constraints applied - (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch}) - \item Move from \hkl<1 0 0> towards\\ - bond centered configuration - \end{itemize} - \underline{Sd Rot usage (POSCAR):} -\begin{verbatim} -cubic diamond -5.480 - 3.0 0.0 0.0 - 0.0 3.0 0.0 - 0.0 0.0 3.0 -216 1 -Transformed selective dynamics -45.0 0.0 -Direct - ... -\end{verbatim} -Only works in direct mode!\\ -$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ - \end{minipage} - \begin{minipage}{6.2cm} - \includegraphics[width=5cm]{c_100_110sp-i_2333_vasp.ps} - \includegraphics[width=5cm]{c_100_110sp-i_2333_rc_vasp.ps}\\ - {\color{red}One fixed Si atom not enough!}\\ - Video: \href{../video/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{local}}$ } $|$ - \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{remote url}}$}\\ - \end{minipage} - - {\color{blue} - Next: Migration calculation in 2333 using CRT - (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>) - } - -\end{slide} - -\begin{slide} - - {\large\bf\boldmath - \hkl<0 0 -1> to \hkl <0 0 1> migration - in the $3\times 3\times 3$ Type 2 supercell - } - -\end{slide} - -\begin{slide} - - {\large\bf\boldmath - \hkl<0 0 -1> to \hkl <0 -1 0> migration - in the $3\times 3\times 3$ Type 2 supercell - } - -\end{slide} - \begin{slide} {\large\bf\boldmath @@ -1728,7 +1710,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \vspace*{0.3cm} {\color{blue}Tracer:}\\ - Whenever there is smearing of electrons over two or more energy levels\\ + Smearing of electrons over two or more (degenerated) energy levels\\ $\Rightarrow$ use spin polarized calculations! \end{slide} @@ -1822,6 +1804,17 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{minipage} } + \vspace*{0.4cm} + + \begin{itemize} + \item linear Si-C-Si bond + \item Each Si has another 3 Si neighbours + \end{itemize} + + \begin{center} + {\color{blue}Spin polarized calculations necessary!} + \end{center} + \end{slide} \begin{slide} @@ -1862,57 +1855,93 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \underline{MO diagram}\\ \begin{minipage}[t]{1.2cm} {\color{red}Si}\\ - {\tiny sp$^3$}\\[0.8cm] - \underline{${\color{red}\uparrow}$} - \underline{${\color{red}\uparrow}$} - \underline{${\color{red}\uparrow}$} - \underline{${\color{red}\uparrow}$}\\ - sp$^3$ + {\tiny sp$^2$}\\[0.1cm] + \underline{${\color{white}\uparrow}$}\\ + p\\[0.4cm] + \underline{${\color{red}\uparrow\downarrow}$} + \underline{${\color{red}\uparrow}{\color{white}\downarrow}$} + \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}\\ + sp$^2$ \end{minipage} - \begin{minipage}[t]{1.4cm} - \begin{center} - {\color{red}M}{\color{blue}O}\\[1.0cm] - \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ + \begin{minipage}[t]{1.2cm} + \begin{flushright} + {\color{red}M}\\[1.0cm] + \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\ $\sigma_{\text{ab}}$\\[0.5cm] \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\ $\sigma_{\text{b}}$ - \end{center} + \end{flushright} \end{minipage} - \begin{minipage}[t]{1.0cm} + \begin{minipage}[t]{1.2cm} + \begin{flushleft} + {\color{blue}O}\\[0.4cm] + \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\ + $\pi_{\text{ab}}$\\[0.5cm] + \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\ + $\pi_{\text{b}}$ + \end{flushleft} + \end{minipage} + \begin{minipage}[t]{2.0cm} \begin{center} {\color{blue}C}\\ - {\tiny sp}\\[0.2cm] - \underline{${\color{white}\uparrow\uparrow}$} + {\tiny sp$^2$}\\[0.5cm] \underline{${\color{white}\uparrow\uparrow}$}\\ - 2p\\[0.4cm] + p\\[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}\\[1.0cm] + \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$} \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ - $\sigma_{\text{ab}}$\\[0.5cm] - \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\ - $\sigma_{\text{b}}$ + sp$^2$ \end{center} \end{minipage} - \begin{minipage}[t]{1.2cm} - \begin{flushright} - {\color{green}Si}\\ - {\tiny sp$^3$}\\[0.8cm] - \underline{${\color{green}\uparrow}$} - \underline{${\color{green}\uparrow}$} - \underline{${\color{green}\uparrow}$} - \underline{${\color{green}\uparrow}$}\\ - sp$^3$ - \end{flushright} - \end{minipage} \end{minipage} } + \vspace*{0.4cm} + + \begin{itemize} + \item Si-C double bond + \item Si and C atom have another 2 Si neighbours + \end{itemize} + + \begin{center} + {\color{blue}Spin polarized calculations {\color{red}not} necessary!} + \end{center} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + New default parameter set\\[1cm] + } + + Since some defect configurations need spin polarized calculations ...\\[1cm] + + from now on the default parameter set\\ + {\bf\color{blue} + $+$ no symmetry\\ + $+$ spin polarized\\ + } + \ldots is used!\\[1cm] + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + \hkl<0 0 -1> to \hkl<0 0 1> migration + in the $3\times 3\times 3$ Type 2 supercell + } + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + \hkl<0 0 -1> to \hkl<0 -1 0> migration + in the $3\times 3\times 3$ Type 2 supercell + } + \end{slide} \begin{slide} @@ -1942,22 +1971,27 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \underline{Along \hkl<1 1 0>:} - \begin{tabular}{|l|l|l|l|l|} + \begin{tabular}{|l|p{1.8cm}|p{1.8cm}|p{1.8cm}|p{1.8cm}|} \hline {\scriptsize \backslashbox{2nd interstitial}{Distance $[\frac{a}{4}]$} } & \hkl<1 1 -1> & \hkl<2 2 0> & \hkl<3 3 -1> & \hkl<4 4 0>\\ \hline - \hkl<0 0 -1> & 6.23514 & 4.65014 & 5.97314 & in progress\\ + \hkl<0 0 -1> & in progress\newline {\color{blue}6.23514} + & in progress\newline {\color{blue}4.65014} + & {\color{blue}5.97314} & {\color{blue}6.45714} \\ \hline - \hkl<0 0 1> & TODO & TODO & 6.53614 & TODO \\ + \hkl<0 0 1> & in progress & in progress + & {\color{blue}6.53614} & in progress \\ \hline - \hkl<1 0 0>, \hkl<0 1 0> & TODO & TODO & TODO & TODO\\ + \hkl<1 0 0>, \hkl<0 1 0> & alkmene & TODO & TODO & TODO\\ \hline \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\ \hline \end{tabular} + + Spin polarized and {\color{blue}non spin polarized} results \end{slide} -- 2.20.1