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% topic

\begin{slide}
\begin{center}

 \vspace{16pt}

 {\LARGE\bf
  Atomistic simulation study\\[0.2cm]
  of the SiC precipitation in Si
 }

 \vspace{48pt}

 \textsc{F. Zirkelbach}

 \vspace{48pt}

 For the exchange among Paderborn and Augsburg

 \vspace{08pt}

 June 2009

\end{center}
\end{slide}

% start of contents

\begin{slide}

 {\large\bf
  VASP parameters
 }

 \small
 \begin{minipage}{6.5cm}
 \begin{itemize}
  \item Start from scratch
  \item $V_{xc}$: US LDA (out of ./pot directory)
  \item $k$-points: Monkhorst $4\times 4\times 4$
  \item Ionic relaxation
        \begin{itemize}
         \item Conjugate gradient method
         \item Scaling constant of 0.1 for forces
         \item Default break condition ($0.1 \cdot 10^{-2}$ eV)
         \item Maximum of 100 steps
        \end{itemize}
        {\color{blue} NVT}:
        \begin{itemize}
         \item No change in volume
        \end{itemize}
        {\color{red} NPT}:
        \begin{itemize}
         \item Change of cell volume and shape\\
               allowed
        \end{itemize}
 \end{itemize}
 \end{minipage}
 \hspace*{0.5cm}
 \begin{minipage}{6.0cm}
{\scriptsize\color{blue}
 Example INCAR file (NVT):
}
\begin{verbatim}
System = C 100 interstitial in Si

ISTART = 0

NSW = 100
IBRION = 2
ISIF = 2
POTIM = 0.1
\end{verbatim}
{\scriptsize\color{red}
 Example INCAR file (NPT):
}
\begin{verbatim}
System = C hexagonal interstitial in Si

ISTART = 0

NSW = 100
IBRION = 2
ISIF = 3
POTIM = 0.1
\end{verbatim}
 \end{minipage}

\end{slide}

\begin{slide}

 {\large\bf
  Silicon bulk properties
 }

 \small

 Simulations (NPT, $\textrm{EDIFFG}=0.1\cdot 10^{-3}$ eV):
 \begin{enumerate}
  \item Supercell: $x_1=(0,0.5,0.5),\, x_2=(0.5,0,0.5),\, x_3=(0.5,0.5,0)$;
        2 atoms (1 {\bf p}rimitive {\bf c}ell)
  \item Supercell: $x_1=(0.5,-0.5,0),\, x_2=(0.5,0.5,0),\, x_3=(0,0,1)$;
        4 atoms (2 pc)
  \item Supercell: $x_1=(1,0,0),\, x_2=(0,1,0),\, x_3=(0,0,1)$;
        8 atoms (4 pc)
  \item Supercell: $x_1=(2,0,0),\, x_2=(0,2,0),\, x_3=(0,0,2)$;
        64 atoms (32 pc)
 \end{enumerate}
 \begin{minipage}{6cm}
 Cohesive energy / Lattice constant:
 \begin{enumerate}
  \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.378 \AA\\
        $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.387 \AA
  \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.989 eV / 5.356 \AA
  \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.380 \AA\\
        $E_{\textrm{cut-off}}=200\, \textrm{eV}$: 5.972 eV / 5.388 \AA\\
        $E_{\textrm{cut-off}}=250\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\
        $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\
        $E_{\textrm{cut-off}}=300\, \textrm{eV}^{*}$: 5.975 eV / 5.390 \AA
  \item $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.977 eV / 5.389 \AA
 \end{enumerate}
 \end{minipage}
 \begin{minipage}{7cm}
 \includegraphics[width=7cm]{si_lc_and_ce.ps}
 \end{minipage}\\[0.3cm]
 {\scriptsize
  $^*$special settings (p. 138, VASP manual):
  spin polarization, no symmetry, ...
 }
 
\end{slide}

\begin{slide}

 {\large\bf
  Silicon bulk properties
 }

 \begin{minipage}{6.5cm}
 \includegraphics[width=6.5cm]{si_lc_fit.ps}
 \end{minipage}
 \begin{minipage}{6.5cm}
 \includegraphics[width=6.5cm]{si_lc_fit_250.ps}
 \end{minipage}

\end{slide}

\begin{slide}

 {\large\bf
  Interstitial configurations
 }

 <100> interstitial:
 \begin{itemize}
  \item
  \item
 \end{itemize}

 Hexagonal interstitial:
 \begin{itemize}
  \item
  \item
 \end{itemize}

\end{slide}

\end{document}

