From: hackbard Date: Wed, 30 Sep 2009 15:36:24 +0000 (+0200) Subject: growing home ... X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=800f5f5952169bb302f08896ea4f01083dd87554;p=lectures%2Flatex.git growing home ... --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index bc686f2..80895ac 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1620,8 +1620,11 @@ Only works in direct mode!\\ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{minipage} \begin{minipage}{6.2cm} - \includegraphics[width=6cm]{c_100_110sp-i_2333_vasp.ps} - \includegraphics[width=6cm]{c_100_110sp-i_2333_rc_vasp.ps} + \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} @@ -1652,7 +1655,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \begin{slide} {\large\bf\boldmath - Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited + Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited\\ } \footnotesize @@ -1690,16 +1693,16 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ 434: 5.0113 - 1.00140\newline 435: 5.0114 - 0.99860} \\ \hline - $+$ spin polarized & $E_{\text{f}}=??\text{ eV}$\newline + $+$ spin polarized & $E_{\text{f}}=3.16107\text{ eV}$\newline {\tiny {\color{blue} - ??\newline - ??\newline% + 434: 4.9033 - 1.00000\newline + 435: 5.2544 - 0.00000\newline% }% {\color{green}% - ??\newline - ??}} - & $E_{\text{f}}={\color{red}??}\text{ eV}$\newline + 434: 4.9035 - 1.00000\newline + 435: 5.2550 - 0.00000}} + & $E_{\text{f}}=??\text{ eV}$\newline {\tiny {\color{blue} ??\newline @@ -1720,6 +1723,14 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \hline \end{tabular} + \normalsize + + \vspace*{0.3cm} + + {\color{blue}Tracer:}\\ + Whenever there is smearing of electrons over two or more energy levels\\ + $\Rightarrow$ use spin polarized calculations! + \end{slide} \begin{slide} @@ -1728,9 +1739,179 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ Bond centered configuration revisited ($3\times 3\times 3$ Type 2) } - \begin{minipage}{6cm} - Besetzungen hier rein ... Netto Spin 2 ... + Spin polarized calculations + + {\small + \begin{minipage}[t]{5.8cm} + \underline{Kohn-Sham eigenvalues}\\ + \begin{minipage}{2.8cm} + Spin up:\\ + 430: 4.2639 - 1\newline + 431: 4.7332 - 1\newline + 432: 4.7354 - 1\newline + 433: 4.7700 - 1\newline + 434: 4.8116 - 1\newline + 435: 4.8118 - 1\newline + 436: 5.5360 - 0\newline + 437: 5.5623 - 0 + \end{minipage} + \begin{minipage}{2.8cm} + Spin down:\\ + 430: 4.2682 - 1\newline + 431: 4.7738 - 1\newline + 432: 4.8150 - 1\newline + 433: 4.8151 - 1\newline + 434: 5.3475 - 0\newline + 435: 5.3476 - 0\newline + 436: 5.5455 - 0\newline + 437: 5.5652 - 0 + \end{minipage} + \end{minipage} + \begin{minipage}[t]{6.5cm} + \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$^3$ + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{red}M}{\color{blue}O}\\[1.0cm] + \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}\\[1.0cm] + \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{${\color{green}\uparrow}$} + \underline{${\color{green}\uparrow}$} + \underline{${\color{green}\uparrow}$}\\ + sp$^3$ + \end{flushright} + \end{minipage} \end{minipage} + } + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + \hkl<0 0 -1> configuration revisited ($3\times 3\times 3$ Type 2) + } + + Spin polarized calculations + + {\small + \begin{minipage}[t]{5.8cm} + \underline{Kohn-Sham eigenvalues}\\ + \begin{minipage}{2.8cm} + Spin up:\\ + 430: 4.3317 - 1\newline + 431: 4.7418 - 1\newline + 432: 4.8014 - 1\newline + 433: 4.8060 - 1\newline + 434: 4.9033 - 1\newline + 435: 5.2544 - 0\newline + 436: 5.5723 - 0\newline + 437: 5.5848 - 0 + \end{minipage} + \begin{minipage}{2.8cm} + Spin down:\\ + 430: 4.3317 - 1\newline + 431: 4.7420 - 1\newline + 432: 4.8013 - 1\newline + 433: 4.8059 - 1\newline + 434: 4.9035 - 1\newline + 435: 5.2550 - 0\newline + 436: 5.5724 - 0\newline + 437: 5.5846 - 0 + \end{minipage} + \end{minipage} + \begin{minipage}[t]{6.5cm} + \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$^3$ + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{red}M}{\color{blue}O}\\[1.0cm] + \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}\\[1.0cm] + \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{${\color{green}\uparrow}$} + \underline{${\color{green}\uparrow}$} + \underline{${\color{green}\uparrow}$}\\ + sp$^3$ + \end{flushright} + \end{minipage} + \end{minipage} + } \end{slide} @@ -1768,13 +1949,13 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ } & \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 & - & -\\ + \hkl<0 0 -1> & 6.23514 & 4.65014 & 5.97314 & in progress\\ \hline - \hkl<0 0 1> & - & - & 6.53614 & - \\ + \hkl<0 0 1> & TODO & TODO & 6.53614 & TODO \\ \hline - \hkl<1 0 0>, \hkl<0 1 0> & & & &\\ + \hkl<1 0 0>, \hkl<0 1 0> & TODO & TODO & TODO & TODO\\ \hline - \hkl<-1 0 0>, \hkl<0 -1 0> & & & &\\ + \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\ \hline \end{tabular}