From 01bae6a34997e79b48c9442566bf60cc5f40efb4 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 23 Oct 2009 14:21:17 +0200 Subject: [PATCH] 00-1 - im mig + combinational energies (friday beer checkin) --- posic/talks/upb-ua-xc.tex | 81 ++++++++++++++++++++++++++++++++------- 1 file changed, 67 insertions(+), 14 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 78b1ef5..e7fe230 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1959,6 +1959,29 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ in the $3\times 3\times 3$ Type 2 supercell } + \begin{minipage}{6cm} + Method: + \begin{itemize} + \item Starting configuration:\\ + C bond centered + \item CRT towards \hkl<0 0 -1> configuration + \item Spin polarized calculations + \end{itemize} + Results:\\ + Video \href{../video/c_im_00-1_vasp.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_im_00-1_vasp.avi}{$\rhd_{\text{remote url}}$} + \begin{itemize} + \item Still abrupt changes in configuration and energy + \item Migration barrier $>$ 1 eV + \item I bet it's not reversible! + \item {\color{red}Final run in progress} + \end{itemize} + \end{minipage} + \begin{minipage}{6cm} + \includegraphics[width=6cm]{c_im_001_mig_vasp.ps} + \includegraphics[width=6cm]{c_im_001_mig_rc_vasp.ps} + \end{minipage} + \end{slide} \begin{slide} @@ -2111,22 +2134,40 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ } \begin{minipage}{3.2cm} - \underline{C tetrahedral}\\ - Relaxes into \hkl<0 0 1> configuration\\[0.2cm] - \underline{C hexagonal}\\ - Relaxes into \hkl<0 0 1> configuration\\[0.4cm] + \underline{C bond centered} + \begin{itemize} + \item $E_{\text{f}}=4.10\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{c_pd_vasp/bc_2333.eps} \underline{\hkl<1 1 0> interstitial} \begin{itemize} \item $E_{\text{f}}=3.60\text{ eV}$ \end{itemize} \includegraphics[width=3cm]{c_pd_vasp/110_2333.eps} \end{minipage} - \begin{minipage}{9cm} + \begin{minipage}{4.5cm} \begin{center} \includegraphics[height=8cm]{c_pd_vasp/110_2333_ksl.ps} {\scriptsize \hkl<1 1 0> interstitial} \end{center} \end{minipage} + \begin{minipage}{4.5cm} + \begin{center} + \includegraphics[height=8cm]{c_pd_vasp/bc_2333_ksl.ps} + {\scriptsize C bond centered} + \end{center} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Carbon point defects in silicon + } + + The hexagonal and tetrahedral C configurations both relax into the + \hkl<0 0 1> interstitial configuration! \end{slide} @@ -2232,25 +2273,37 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ Combination of defects } + \small + + Initial C \hkl<0 0 -1> insterstital at: $\frac{1}{4}\hkl<1 1 1>$ + \begin{tabular}{|l|l|l|l|l|l|} \hline & 2 & 3 & 4 & 5 & 6 \\ \hline -\hkl<0 0 -1> & 6.23 & 5.16 & 6.23 & 6.35 & 4.65\\ +C \hkl<0 0 -1> & 6.23/-0.08 & 5.16/-1.15 & 6.23/-0.08 & 6.35 & 4.65\\ \hline -\hkl<0 0 1> & 6.64 & 6.31 & 4.26 & 6.57 & 4.78 \\ +C \hkl<0 0 1> & 6.64/0.34 & 6.31/0.01 & 4.26 & 6.57 & 4.78 \\ \hline -\hkl<1 0 0> & 4.06 & 6.13 & 6.21 & 6.03 & 4.93 \\ +C \hkl<1 0 0> & 4.06/-2.25 & 6.13/-0.17 & 6.21 & 6.03 & 4.93 \\ \hline -\hkl<-1 0 0> & \hkl<0 -1 0> & 4.41 & 4.06 & 6.19 & 4.43 \\ +C \hkl<-1 0 0> & \hkl<0 -1 0> & 4.41/-1.90 & 4.06 & 6.19 & 4.43 \\ \hline -\hkl<0 1 0> & \hkl<1 0 0> & 5.95 & \hkl<-1 0 0> & \hkl<-1 0 0> & \hkl<1 0 0> \\ +C \hkl<0 1 0> & \hkl<1 0 0> & 5.95/-0.36 & \hkl<-1 0 0> & \hkl<-1 0 0> & \hkl<1 0 0> \\ \hline -\hkl<0 -1 0> & 3.92 & 4.15 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\ +C \hkl<0 -1 0> & 3.92/-2.39 & 4.15/-2.16 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\ \hline -Vacancy & 1.39 & 6.19 & 3.65 & 6.24 & 6.50 \\ +Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65 & 6.24 & 6.50 \\ \hline - \end{tabular} + \end{tabular}\\[0.2cm] + Energies: $x/y$\\ + $x$: Defect formation energy of the complex\\ + $y$: + $E_{\text{f}}^{\text{defect combination}}- + E_{\text{f}}^{\text{isolated C \hkl<0 0 -1>}}- + E_{\text{f}}^{\text{isolated 2nd defect}} + $\\ + That is: If $y<0$ $\rightarrow$ favored compared to far-off isolated defects \end{slide} @@ -2262,7 +2315,7 @@ Vacancy & 1.39 & 6.19 & 3.65 & 6.24 & 6.50 \\ \small - Supercell size: $2$ - $2000 \cdot 10^{-21}\text{ cm}^3$ + Supercell size: $2$ -- $2000 \cdot 10^{-21}\text{ cm}^3$ \underline{After crystal growth} \begin{itemize} -- 2.39.2