From: hackbard Date: Tue, 29 Sep 2009 15:05:57 +0000 (+0200) Subject: more defects ... X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=e7b1460218a9d3da9c878e4f1294971d0178942d;p=lectures%2Flatex.git more defects ... --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index c0c8fcf..bc686f2 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -20,6 +20,8 @@ \usepackage{pstricks} \usepackage{pst-node} +\usepackage{slashbox} + %\usepackage{epic} %\usepackage{eepic} @@ -1567,7 +1569,10 @@ POTIM = 0.1 {\color{green}% 385: 4.8565 - 0.98603\newline 386: 5.0119 - 0.01397}} - & in progress + & Relaxation into\newline + bond centered\newline + configuration\newline + $\rightarrow$ & $E_{\text{f}}=4.0254\text{ eV}$\newline {\tiny {\color{blue} @@ -1650,6 +1655,83 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited } + \footnotesize + + \begin{tabular}{l|p{2.5cm}|p{2.5cm}|p{4cm}|} + & \hkl<0 0 -1> interstitial + & local minimum\newline + \hkl<1 1 0> C-Si split + & intermediate configuration\newline + (bond centered conf)\\ + \hline + default & $E_{\text{f}}=3.15407\text{ eV}$\newline + {\tiny + 434: 4.9027 - 2.00000\newline + 435: 5.2543 - 0.00000} + & $E_{\text{f}}=??\text{ eV}$\newline + {\tiny + ??\newline + ??} + & $E_{\text{f}}=4.40907\text{ eV}$\newline + {\tiny + 434: 5.0109 - 1.00264\newline + 435: 5.0111 - 0.99736}\\ + \hline + No symmetry & $E_{\text{f}}=3.16107\text{ eV}$\newline + {\tiny + 434: 4.9032 - 2.00000\newline + 435: 5.2547 - 0.00000} + & $E_{\text{f}}=??\text{ eV}$\newline + {\tiny + ??\newline + ??} + & $E_{\text{f}}=4.41507\text{ eV}$\newline + {\tiny + 434: 5.0113 - 1.00140\newline + 435: 5.0114 - 0.99860} \\ + \hline + $+$ spin polarized & $E_{\text{f}}=??\text{ eV}$\newline + {\tiny + {\color{blue} + ??\newline + ??\newline% + }% + {\color{green}% + ??\newline + ??}} + & $E_{\text{f}}={\color{red}??}\text{ eV}$\newline + {\tiny + {\color{blue} + ??\newline + ??\newline% + }% + {\color{green}% + ??\newline + ??}} + & $E_{\text{f}}=4.10307\text{ eV}$\newline + {\tiny + {\color{blue} + 435: 4.8118 - 1.00000\newline + 436: 5.5360 - 0.00000\newline% + }% + {\color{green}% + 433: 4.8151 - 1.00000\newline + 434: 5.3475 - 0.00000}} \\ + \hline + \end{tabular} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Bond centered configuration revisited ($3\times 3\times 3$ Type 2) + } + + \begin{minipage}{6cm} + Besetzungen hier rein ... Netto Spin 2 ... + \end{minipage} + \end{slide} \begin{slide} @@ -1665,6 +1747,39 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{slide} +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \begin{itemize} + \item Supercell: $3\times 3\times 3$ Type 2 + \item Starting configuration: \hkl<0 0 -1> C-Si interstitial + \item Energies: $E_{\text{f}}$ of the interstitial combinations in eV + \end{itemize} + + \underline{Along \hkl<1 1 0>:} + + \begin{tabular}{|l|l|l|l|l|} + \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 & - & -\\ + \hline + \hkl<0 0 1> & - & - & 6.53614 & - \\ + \hline + \hkl<1 0 0>, \hkl<0 1 0> & & & &\\ + \hline + \hkl<-1 0 0>, \hkl<0 -1 0> & & & &\\ + \hline + \end{tabular} + +\end{slide} + \begin{slide} {\large\bf