\usepackage{pstricks}
\usepackage{pst-node}
+\usepackage{slashbox}
+
%\usepackage{epic}
%\usepackage{eepic}
\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Defect configurations in $4\times 4\times 3$ Type 1 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 & $E_{\text{f}}=3.3254\text{ eV}$\newline
+ {\tiny
+ 386: 4.9458 - 2.00000\newline
+ 387: 5.3358 - 0.00000}
+ & $E_{\text{f}}=4.1314\text{ eV}$\newline
+ {\tiny
+ 386: 4.8797 - 1.99964\newline
+ 387: 5.1321 - 0.00036}
+ & $E_{\text{f}}=4.2434\text{ eV}$\newline
+ {\tiny
+ 386: 4.9879 - 1.92065\newline
+ 387: 5.1120 - 0.07935} \\
+ \hline
+ No symmetry & $E_{\text{f}}=3.3154\text{ eV}$\newline
+ {\tiny
+ 386: 4.9456 - 2.00000\newline
+ 387: 5.3366 - 0.00000}
+ & $E_{\text{f}}=4.1314\text{ eV}$\newline
+ {\tiny
+ 386: 4.8798 - 1.99961\newline
+ 387: 5.1307 - 0.00039}
+ & $E_{\text{f}}=4.2454\text{ eV}$\newline
+ {\tiny
+ 386: 4.9841 - 1.92147\newline
+ 387: 5.1085 - 0.07853} \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 386: 4.9449 - 1.00000\newline
+ 387: 5.3365 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 386: 4.9449 - 1.00000\newline
+ 387: 5.3365 - 0.00000}}
+ & $E_{\text{f}}={\color{red}4.1314}\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 386: 4.8799 - 0.99980\newline
+ 387: 5.1307 - 0.00020\newline%
+ }%
+ {\color{green}%
+ 386: 4.8799 - 0.99980\newline
+ 387: 5.1306 - 0.00020}}
+ & $E_{\text{f}}=4.0254\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 4.8581 - 1.00000\newline
+ 388: 5.4662 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 385: 4.8620 - 1.00000\newline
+ 386: 5.2951 - 0.00000}} \\
+ \hline
+ $+$ spin difference 2 & $E_{\text{f}}=3.6394\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 5.2704 - 0.99891\newline
+ 388: 5.4886 - 0.00095\newline
+ 389: 5.5094 - 0.00011\newline
+ 390: 5.5206 - 0.00003\newline%
+ }%
+ {\color{green}%
+ 385: 4.8565 - 0.98603\newline
+ 386: 5.0119 - 0.01397}}
+ & Relaxation into\newline
+ bond centered\newline
+ configuration\newline
+ $\rightarrow$
+ & $E_{\text{f}}=4.0254\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 4.8578 - 1.00000\newline
+ 388: 5.4661 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 385: 4.8618 - 1.00000\newline
+ 386: 5.2950 - 0.00000}} \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
\begin{slide}
{\large\bf\boldmath
\begin{slide}
{\large\bf\boldmath
- Defect configurations revisited
+ \hkl<0 0 -1> to \hkl <0 0 1> migration
+ in the $3\times 3\times 3$ Type 2 supercell
}
- \underline{$4\times 4\times 3$ Type 1}
+\end{slide}
- \small
+\begin{slide}
- \begin{tabular}{l|l|p{2.5cm}|p{4cm}|}
+ {\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
+ 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 & $E_{\text{f}}=3.3254\text{ eV}$
- & $E_{\text{f}}=4.1314\text{ eV}$
- & $E_{\text{f}}=4.2434\text{ eV}$ \\
+ 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 & $E_{\text{f}}=3.3154\text{ eV}$
- & TODO
- & $E_{\text{f}}=4.2454\text{ eV}$ \\
+ 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 & $E_{\text{f}}=3.3154\text{ eV}$
- & TODO
- & $E_{\text{f}}=4.0254\text{ eV}$ \\
- \hline
- $+$ spin difference 2 & in progress & TODO & in progress \\
+ $+$ 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}
\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
+ Bond centered configuration revisited ($3\times 3\times 3$ Type 2)
}
-\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
- }
+ \begin{minipage}{6cm}
+ Besetzungen hier rein ... Netto Spin 2 ...
+ \end{minipage}
\end{slide}
\begin{slide}
{\large\bf\boldmath
- Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
+ Combination of defects
}
+ TODO: introduce some Si self-interstitials and C interstitials before\\
+ BUT: Concentrate on 100 C interstitial combinations and 100 C + vacancy\\
+
+ Agglomeration of 100 defects energetically favorable?
+
\end{slide}
\begin{slide}
Combination of defects
}
- TODO: introduce some Si self-interstitials and C interstitials before\\
- BUT: Concentrate on 100 C interstitial combinations and 100 C + vacancy\\
-
- Agglomeration of 100 defects energetically favorable?
+ \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}
projects / lectures / latex.git / blobdiff