interstitial fixes

[lectures/latex.git] / posic / talks / dpg_2008.tex

diff --git a/posic/talks/dpg_2008.tex b/posic/talks/dpg_2008.tex
index 5bc70e6..ccdea85 100644 (file)
--- a/posic/talks/dpg_2008.tex
+++ b/posic/talks/dpg_2008.tex
@@ -48,6 +48,9 @@
 \newcommand{\foo}{\mathcal{U}}
 \newcommand{\vir}{\mathcal{W}}
 
+% itemize level ii
+\renewcommand\labelitemii{{\color{gray}$\bullet$}}
+
 % topic
 
 \begin{slide}
@@ -232,21 +235,32 @@
   Simulation details
  }
 
+ \vspace{20pt}
+
  Interstitial experiments:
+
+ \vspace{12pt}
+
  \begin{itemize}
   \item Initial configuration: $9\times9\times9$ unit cells Si
   \item Periodic boundary conditions
   \item $T=0 \, K$
   \item Insertion of Si / C atom at
         \begin{itemize}
-         \item $(0,0,0)$ (tetrahedral)
-         \item $(-1/8,-1/8,1/8)$ (hexagonal)
-         \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$ (110 dumbbell)
+         \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral}
+         \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal}
+         \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$
+              $\rightarrow$ {\color{yellow}110 dumbbell}
         \item random positions (critical distance check)
        \end{itemize}
   \item Relaxation time: $2\, ps$
+  \item Optional heating-up 
  \end{itemize}
 
+ \begin{picture}(0,0)(-210,-85)
+  \includegraphics[width=6cm]{unit_cell.eps}
+ \end{picture}
+
 \end{slide}
 
 \begin{slide}
@@ -255,6 +269,8 @@
   Simulation details
  }
 
+ \small
+
  SiC precipitation experiments:
  \begin{itemize}
   \item Initial configuration: $31\times31\times31$ unit cells Si
@@ -274,11 +290,14 @@
        \end{itemize}
  \end{itemize}
 
- 3 szenarios
- \begin{itemize}
-  \item $V_ins$: total volume $V$
-  \item $V_ins$: 
- \end{itemize}
+ Szenarios:
+ \begin{enumerate}
+  \item $V_{ins}$: total simulation volume $V$
+  \item $V_{ins}$: $12\times12\times12$ SiC unit cells
+                   ($\sim$ volume of minimal SiC precipitation)
+  \item $V_{ins}$: $9\times9\times9$ SiC unit cells
+                   ($\sim$ volume of necessary amount of Si)
+ \end{enumerate}
 
 \end{slide}
 
@@ -288,6 +307,57 @@
   Results
  }
 
+ Si self-interstitial experiments:
+
+ {\footnotesize
+ {\bf Note:}
+ \begin{itemize}
+  \item $r_{cutoff}^{Si-Si}=2.96>\frac{5.43}{2}$
+  \item Bond length near $r_{cutoff} \Rightarrow$ small bond strength
+ \end{itemize}
+ }
+
+ \vspace{8pt}
+
+ \small
+
+ \begin{minipage}[t]{4.0cm}
+ \underline{Tetrahedral}
+ \begin{itemize}
+  \item $E_F=3.41\, eV$
+  \item essentialy tetrahedral\\
+        bonds
+ \end{itemize}
+ \end{minipage}
+ \hspace{0.3cm}
+ \begin{minipage}[t]{4.0cm}
+ \underline{110 dumbbell}
+ \begin{itemize}
+  \item $E_F=4.39\, eV$
+  \item essentially 4 bonds
+ \end{itemize}
+ \end{minipage}
+ \hspace{0.3cm}
+ \begin{minipage}[t]{4.0cm}
+ \underline{Hexagonal}
+ \begin{itemize}
+  \item $E_F^{\star}=4.48\, eV$
+  \item unstable!
+ \end{itemize}
+ \end{minipage}
+
+ \vspace{8pt}
+
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{si_self_int_tetra_0.eps}
+ \end{minipage}
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{si_self_int_dumbbell_0.eps}
+ \end{minipage}
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{si_self_int_hexa_0.eps}
+ \end{minipage}
+
 \end{slide}
 
 \begin{slide}
@@ -304,6 +374,45 @@
   Results
  }
 
+ Carbon interstitial experiments:
+
+ \vspace{8pt}
+
+ \small
+
+ \begin{minipage}[t]{4.0cm}
+ \underline{Tetrahedral}
+ \begin{itemize}
+  \item $E_F=2.67\, eV$
+ \end{itemize}
+ \end{minipage}
+ \hspace{0.3cm}
+ \begin{minipage}[t]{4.0cm}
+ \underline{110 dumbbell}
+ \begin{itemize}
+  \item $E_F=1.76\, eV$
+ \end{itemize}
+ \end{minipage}
+ \hspace{0.3cm}
+ \begin{minipage}[t]{4.0cm}
+ \underline{Hexagonal}
+ \begin{itemize}
+  \item unstable!
+ \end{itemize}
+ \end{minipage}
+
+ \vspace{8pt}
+
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{c_in_si_int_tetra_0.eps}
+ \end{minipage}
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{c_in_si_int_dumbbell_0.eps}
+ \end{minipage}
+ \begin{minipage}{4.3cm}
+ \includegraphics[width=3.8cm]{c_in_si_int_hexa_0.eps}
+ \end{minipage}
+
 \end{slide}
 
 \begin{slide}
@@ -312,6 +421,8 @@
   Results
  }
 
+ SiC-precipitation experiments:
+
 \end{slide}
 
 \begin{slide}
@@ -322,6 +433,5 @@
 
 \end{slide}
 
-
 \end{document}