From a75025aeb35286e0960dceaa2684754c9566d7e4 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 7 Jul 2009 17:52:49 +0200
Subject: [PATCH] starting interstitial stuff now ...

---
 posic/talks/upb-ua-xc.tex | 163 ++++++++++++++++++++++++++++++++++++--
 1 file changed, 155 insertions(+), 8 deletions(-)

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index d277beb..cb717df 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -97,7 +97,7 @@
 
  \vspace{08pt}
 
- June 2009
+ July 2009
 
 \end{center}
 \end{slide}
@@ -215,11 +215,25 @@ POTIM = 0.1
   Silicon bulk properties
  }
 
+ \begin{itemize}
+  \item Calculation of cohesive energies for different lattice constants
+  \item No ionic update
+  \item tetrahedron method with Blöchl corrections for
+        the partial occupancies $f_{nk}$
+  \item Supercell 3 (8 atoms, 4 primitive cells)
+ \end{itemize}
+ \vspace*{0.6cm}
  \begin{minipage}{6.5cm}
+ \begin{center}
+ $E_{\textrm{cut-off}}=150$ eV\\
  \includegraphics[width=6.5cm]{si_lc_fit.ps}
+ \end{center}
  \end{minipage}
  \begin{minipage}{6.5cm}
+ \begin{center}
+ $E_{\textrm{cut-off}}=250$ eV\\
  \includegraphics[width=6.5cm]{si_lc_fit_250.ps}
+ \end{center}
  \end{minipage}
 
 \end{slide}
@@ -227,20 +241,153 @@ POTIM = 0.1
 \begin{slide}
 
  {\large\bf
-  Interstitial configurations
+  3C-SiC bulk properties\\[0.2cm]
  }
 
- <100> interstitial:
+ \begin{minipage}{6.5cm}
+ \includegraphics[width=6.5cm]{sic_lc_and_ce2.ps}
+ \end{minipage}
+ \begin{minipage}{6.5cm}
+ \includegraphics[width=6.5cm]{sic_lc_and_ce.ps}
+ \end{minipage}\\[0.3cm]
  \begin{itemize}
-  \item
-  \item
+  \item Supercell 3 (4 primitive cells, 4+4 atoms)
+  \item Error in equilibrium lattice constant: {\color{green} $0.9\,\%$}
+  \item Error in cohesive energy: {\color{red} $31.6\,\%$}
  \end{itemize}
+ 
+\end{slide}
 
- Hexagonal interstitial:
+\begin{slide}
+
+ {\large\bf
+  3C-SiC bulk properties\\[0.2cm]
+ }
+
+ \small
+
+ \begin{itemize}
+  \item Calculation of cohesive energies for different lattice constants
+  \item No ionic update
+  \item tetrahedron method with Blöchl corrections for
+        the partial occupancies $f_{nk}$
+ \end{itemize}
+ \vspace*{0.6cm}
+ \begin{minipage}{6.5cm}
+ \begin{center}
+ Supercell 3, $4\times 4\times 4$ k-points\\
+ \includegraphics[width=6.5cm]{sic_lc_fit.ps}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{6.5cm}
+ \begin{center}
+ {\color{red}
+  Non-continuous energies\\
+  for $E_{\textrm{cut-off}}<1050\,\textrm{eV}$!
+ }
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  3C-SiC bulk properties\\[0.2cm]
+ }
+
+ \footnotesize
+
+\begin{picture}(0,0)(-188,80)
+ %Supercell 1, $3\times 3\times 3$ k-points\\
+ \includegraphics[width=6.5cm]{sic_lc_fit_k3.ps}
+\end{picture}
+
+ \begin{minipage}{6.5cm}
  \begin{itemize}
-  \item
-  \item
+  \item Supercell 1 simulations
+  \item Variation of k-points
+  \item Continuous energies for
+        $E_{\textrm{cut-off}} > 550\,\textrm{eV}$
+  \item Critical $E_{\textrm{cut-off}}$ for
+        different k-points\\
+        depending on supercell?
  \end{itemize}
+ \end{minipage}\\[1.0cm]
+ \begin{minipage}{6.5cm}
+ \begin{center}
+ \includegraphics[width=6.5cm]{sic_lc_fit_k5.ps}
+ \end{center}
+ \end{minipage}
+ \begin{minipage}{6.5cm}
+ \begin{center}
+ \includegraphics[width=6.5cm]{sic_lc_fit_k7.ps}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Silicon point defects
+ }
+
+ \small
+ {\color{red}\bf\LARGE
+ HIER NOCH NICHT LESEN! :)\\
+ }
+
+ \begin{minipage}{6.5cm}
+ <110> Si interstitial
+ \begin{itemize}
+  \item 2 pc's:
+        $E_{\textrm{f}}=-5.47342\,\textrm{eV}$ 
+  \item 4 pc's:
+        $E_{\textrm{f}}=-5.65098\,\textrm{eV}$
+  \item 32 pc's: running ...
+        $E_{\textrm{f}}=\,\textrm{eV}$
+ \end{itemize}
+ \end{minipage}
+ \begin{minipage}{6.5cm}
+ plain Si
+ \begin{itemize}
+  \item 2 pc's:
+        $E_{\textrm{coh}}=-6.00846\,\textrm{eV}$
+  \item 4 pc's:
+        $E_{\textrm{coh}}=-5.97464\,\textrm{eV}$
+  \item 32 pc's:
+        $E_{\textrm{coh}}=-5.97633\,\textrm{eV}$
+ \end{itemize}
+ \end{minipage}\\[0.2cm]
+ \begin{minipage}{6.5cm}
+ hexagonal Si interstitial
+ \begin{itemize}
+  \item 2 pc's:
+        $E_{\textrm{f}}=-5.60654\,\textrm{eV}$
+  \item 4 pc's:
+        $E_{\textrm{f}}=-5.60174\,\textrm{eV}$
+  \item 32 pc's: running ...
+        $E_{\textrm{f}}=\,\textrm{eV}$
+ \end{itemize}
+ tetrahedral Si interstitial
+ \begin{itemize}
+  \item 2 pc's: $E_{\textrm{f}}=-5.53623\,\textrm{eV}$
+  \item 4 pc's: $E_{\textrm{f}}=-5.64704\,\textrm{eV}$
+  \item 32 pc's: $E_{\textrm{f}}=-5.92383\,\textrm{eV}$
+ \end{itemize}
+ Si vacancy
+ \begin{itemize}
+  \item 2 pc's: $E_{\textrm{f}}=-5.65965\,\textrm{eV}$
+  \item 4 pc's: $E_{\textrm{f}}=-5.56361\,\textrm{eV}$
+  \item 32 pc's:$E_{\textrm{f}}=-5.92053\,\textrm{eV}$
+ \end{itemize}
+ \end{minipage}
+ \begin{minipage}{6.5cm}
+ \begin{center}
+ \includegraphics[width=6.5cm]{si_self_int.ps}
+ \end{center}
+ \end{minipage}
 
 \end{slide}
 
-- 
2.20.1