X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=bdab50796cc6562a41bb5a73e6214312466b20a3;hb=436d4b8199d2411f366350bf57f6d138596adf77;hp=f9b5ae8007b7b4419055c533819d51653a9bccee;hpb=af12eaf718e916786e3b13dbc5c4102ba47be15f;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index f9b5ae8..bdab507 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1914,6 +1914,27 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Kohn-Sham levels visualized
+ }
+
+ \begin{minipage}{6cm}
+ \underline{\hkl<0 0 -1> configuration}
+ \begin{center}
+ \includegraphics[height=8cm]{c_100_mig_vasp/100_ksl.ps}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \underline{Saddle point configuration}
+ \begin{center}
+ \includegraphics[height=8cm]{c_100_mig_vasp/im_ksl.ps}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1947,6 +1968,8 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   in the $3\times 3\times 3$ Type 2 supercell
  }
 
+ \includegraphics[width=6cm]{c_00-1_0-10_mig_vasp.ps}
+
 \end{slide}
 
 \begin{slide}
@@ -1962,6 +1985,124 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Silicon point defects
+ }
+
+ \begin{minipage}{3.2cm}
+ \underline{Vacancy}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.63\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/vac_2333.eps}\\
+ \underline{\hkl<1 1 0> interstitial}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.39\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/110_2333.eps}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/vac_2333_ksl.ps}\\
+ {\scriptsize Vacancy}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/110_2333_ksl.ps}
+ {\scriptsize \hkl<1 1 0> interstitial}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Silicon point defects
+ }
+
+ \begin{minipage}{3.1cm}
+ \underline{Hexagonal}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.42\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/hex_2333.eps}\\
+ \underline{Tetrahedral}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.77\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/tet_2333.eps}
+ \end{minipage}
+ \begin{minipage}{3.7cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/hex_2333_ksl.ps}\\
+ {\scriptsize Hexagonal}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{3.7cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/tet_2333_ksl.ps}
+ {\scriptsize Tetrahedral}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}[c]{0.1cm}
+ \hfill
+ \end{minipage}
+ \begin{minipage}[c]{1.9cm}
+{\tiny
+\underline{Energy - Occup.}\\
+5.5063 - 0.32840\\
+5.5064 - 0.32793\\
+5.5064 - 0.32764\\
+5.5777 - 0.00691\\
+5.5777 - 0.00691\\
+5.6031 - 0.00074\\
+5.6031 - 0.00074\\
+5.6035 - 0.00071\\
+5.6357 - 0.00002\\
+5.6453 - 0.00001\\
+5.6453 - 0.00001
+}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Carbon point defects in silicon
+ }
+ 
+ \begin{minipage}{3.2cm}
+ \underline{C substitutional}
+ \begin{itemize}
+  \item $E_{\text{f}}=1.39\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{c_pd_vasp/sub_2333.eps}\\
+ \underline{\hkl<1 0 0> interstitial}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.15\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{c_pd_vasp/100_2333.eps}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{c_pd_vasp/sub_2333_ksl.ps}\\
+ {\scriptsize C substitutional}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \begin{center}
+ \includegraphics[height=8cm]{c_pd_vasp/100_2333_ksl.ps}
+ {\scriptsize \hkl<1 0 0> interstitial}
+ \end{center}
+ \end{minipage}
+ 
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1990,12 +2131,15 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  \hkl<0 0 1> & 6.65114\newline {\color{blue}6.65114} 
              & 4.78514\newline {\color{blue}4.78314} 
-             & {\color{blue}6.53614}
-             & {\color{blue}6.18914} \\
+             & 6.53614\newline {\color{blue}6.53614}
+             & 6.18914\newline {\color{blue}6.18914} \\
  \hline
- \hkl<1 0 0>, \hkl<0 1 0> & alkmene & TODO & TODO & TODO\\
+ \hkl<1 0 0>, \hkl<0 1 0> & 4.07014\newline alkmene
+                          & 4.93814
+                          & 5.72914
+                          & 6.00214\\
  \hline
- \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\
+ \hkl<-1 0 0>, \hkl<0 -1 0> & 3.93014 & 4.43414 & 6.02814 & 6.02414 \\
  \hline
  \end{tabular}
 
@@ -2003,6 +2147,122 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  
 \end{slide}
 
+\begin{slide}
+
+ \begin{minipage}{5cm}
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ \scriptsize
+
+ Initial insterstital at: $\frac{1}{4}\hkl<1 1 1>$
+
+ Relative silicon neighbour positions:
+ \begin{enumerate}
+  \item The dumbbell Si
+  \item $\frac{1}{4}\hkl<1 1 -1>$, $\frac{1}{4}\hkl<-1 -1 -1>$
+  \item $\frac{1}{2}\hkl<1 0 -1>$, $\frac{1}{2}\hkl<0 1 -1>$,
+        $\frac{1}{2}\hkl<0 -1 -1>$, $\frac{1}{2}\hkl<-1 0 -1>$
+  \item $\frac{1}{4}\hkl<1 -1 1>$, $\frac{1}{4}\hkl<-1 1 1>$
+  \item $\frac{1}{4}\hkl<-1 1 -3>$, $\frac{1}{4}\hkl<1 -1 -3>$
+  \item $\frac{1}{2}\hkl<-1 -1 0>$, $\frac{1}{2}\hkl<1 1 0>$
+  \item $\frac{1}{2}\hkl<1 -1 0>$, $\frac{1}{2}\hkl<-1 1 0>$
+  \item $\frac{1}{4}\hkl<-1 3 -1>$, $\frac{1}{4}\hkl<1 -3 -1>$,
+        $\frac{1}{4}\hkl<3 -1 -1>$. $\frac{1}{4}\hkl<-3 1 -1>$
+  \item $\hkl<0 0 -1>$
+  \item $\frac{1}{2}\hkl<1 0 1>$, $\frac{1}{2}\hkl<0 1 1>$,
+        $\frac{1}{2}\hkl<0 -1 1>$, $\frac{1}{2}\hkl<-1 0 1>$
+  \item $\frac{1}{4}\hkl<-1 -3 1>$, $\frac{1}{4}\hkl<-3 -1 1>$,
+        $\frac{1}{4}\hkl<1 3 1>$, $\frac{1}{4}\hkl<3 1 1>$
+  \item $\frac{1}{4}\hkl<1 3 -3>$, $\frac{1}{4}\hkl<3 1 -3>$,
+        $\frac{1}{4}\hkl<-1 -3 -3>$, $\frac{1}{4}\hkl<-3 -1 -3>$
+  \item $\hkl<1 0 0>$, $\hkl<0 1 0>$, $\hkl<-1 0 0>$, $\hkl<0 -1 0>$
+  \item $\frac{1}{4}\hkl<1 1 3>$, $\frac{1}{4}\hkl<-1 -1 3>$
+  \item $\frac{1}{4}\hkl<3 3 -1>$, $\frac{1}{4}\hkl<-3 -3 -1>$
+  \item $\frac{1}{2}\hkl<1 1 -2>$, $\frac{1}{2}\hkl<-1 -1 -2>$,
+  \item $\frac{1}{2}\hkl<1 -1 -2>$, $\frac{1}{2}\hkl<-1 1 -2>$
+ \end{enumerate}
+ One of a kind\\
+ {\color{red}Two of a kind}\\
+ {\color{blue}Four of a kind}
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \includegraphics[width=8cm]{c_100_next_neighbours_02.eps}
+ \begin{center}
+ \includegraphics[width=5cm]{c_100_res_bonds_vasp.ps}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Combination of defects
+ }
+
+ \begin{tabular}{|l|l|l|l|}
+ \hline
+ & 2 & 3 & 4 \\
+ \hline
+\hkl<0 0 -1> & 6.23 & 5.16 & 6.23 \\
+ \hline
+\hkl<0 0 1> & 6.64 & 6.31 & ... \\
+ \hline
+\hkl<1 0 0> & 4.06 & 6.13 & ... \\
+ \hline
+\hkl<-1 0 0> & as \hkl<0 -1 0> & 4.41 & ... \\
+ \hline
+\hkl<0 1 0> & as \hkl<1 0 0> & 5.95 & as \hkl<-1 0 0> \\
+ \hline
+\hkl<0 -1 0> & 3.92 & ... & as \hkl<1 0 0>\\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Brainstorming: Point defects in Si (as grown and as implanted)
+ }
+
+ \small
+
+ Supercell size: $2$ - $2000 \cdot 10^{-21}\text{ cm}^3$
+
+ \underline{After crystal growth}
+ \begin{itemize}
+  \item Si point defects at $450\, ^{\circ}\text{C}$
+        \begin{itemize}
+         \item Interstitials:
+         \item Vacancies: 
+        \end{itemize}
+  \item C impurities: $10^{17}\text{ cm}^{-3}$\\
+        $\Rightarrow$ $10^{-4}$ -- $10^{-1}$ per sc
+        $\rightarrow$ neglected in simulations
+ \end{itemize}
+
+ \underline{After/during implantation}
+ \begin{itemize}
+  \item Si point defects\\
+        $E_{\text{d}}^{\text{av}}=35\text{ eV}$,
+        $D_{\text{imp}}=1\text{ -- }4 \cdot 10^{17}\text{ cm }^{-2}$,
+        $d_{\text{sc}}=3\text{ -- }30\cdot 4.38\text { \AA}$,
+        $A=(3\text{ -- }30\text{ \AA})^2$,\\
+        Amount of collisions with $\Delta E > E_{\text{d}}$
+        in depth region $[h,h+d_{\text{sc}}]$: $n=$ .. (SRIM)\\
+        $\Rightarrow N_{\text{FP}}=nAD$
+  \item C point defects
+        \begin{itemize}
+         \item Substitutional C: ...
+         \item Intesrtitial C: ...
+        \end{itemize}
+ \end{itemize}
+ 
+\end{slide}
+
 \begin{slide}
 
  {\large\bf
@@ -2068,9 +2328,17 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Molecular dynamics simulations (VASP)
  }
 
- 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$
+ 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$\\\\
 
- in progress ...
+ Video \href{../video/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{remote url}}$}\\\\
+
+ \begin{itemize}
+ \item Inserted C becomes a \hkl<0 0 1> interstitial after a few femto-seconds
+ \item  {\color{red}There is a non-zero total momentum!}
+ \item Migration of the C atom not observed
+ \item C \hkl<0 0 1> configuration persists
+ \end{itemize}
 
 \end{slide}