From: hackbard Date: Tue, 7 Jul 2009 15:52:49 +0000 (+0200) Subject: starting interstitial stuff now ... X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=a75025aeb35286e0960dceaa2684754c9566d7e4;p=lectures%2Flatex.git starting interstitial stuff now ... --- 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}