\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Saddle point configuration check
+ }
+
+ Simulations:
+ \begin{itemize}
+ \item Displacing the C atom in the BC configuration
+ \begin{itemize}
+ \item in \hkl<1 -1 0> direction\\
+ $(0.1240, 0.1240, 0.0409) \rightarrow
+ (0.1340, 0.1140, 0.0409)$
+ \item in \hkl<1 0 0> direction\\
+ $(0.1240, 0.1240, 0.0409) \rightarrow
+ (0.1440, 0.1240, 0.0409)$
+ \end{itemize}
+ \item Full relaxation of the configuration
+ \end{itemize}
+
+ Results:
+ \begin{itemize}
+ \item Both displacement simulations relax to
+ the BC configuration
+ \item Obviously the second derivative with respect to the
+ migration direction is also positive
+ \end{itemize}
+
+ \begin{center}
+ $\Downarrow$\\
+ Bond centered configuration is a
+ {\color{blue}real local minimum}
+ and {\color{red}not} a saddle point configuration
+ \end{center}
+
+\end{slide}
+
\begin{slide}
{\large\bf\boldmath
\begin{slide}
{\large\bf\boldmath
- \hkl<0 0 -1> to \hkl<0 0 1> migration
+ BC to \hkl<0 0 -1> migration
in the $3\times 3\times 3$ Type 2 supercell
}
\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_00-1_0-10_mig_vasp.ps}
\includegraphics[width=6cm]{c_00-1_0-10_mig_dis_vasp.ps}
+ Calculations without spin:\\
+ Video \href{../video/c_00-1_0-10_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_00-1_0-10_vasp.avi}{$\rhd_{\text{remote url}}$} ... WAAAAH!!!
+ \begin{itemize}
+ \item Refined starting from 70\% due to
+ abrubt jumps in energy and configuration
+ \item Displacement from 80 to 85\% disastrous
+ \item Subsequent displacements too large
+ \end{itemize}
+
+ Waiting for spin polarized calculations before deciding what to do ...
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ C \hkl<1 0 0> migration - yet another method!
+ }
+
+ {\color{red}Problem:}
+
+ Abrubt changes in atomic configurations (and energy)
+ in consecutive steps.
+ In addition - sometimes - the final configuration is not obtained!
+
+ {\color{blue}New method:}
+
+ Displace {\color{red}all} atoms towards the final configuration
+ and apply corresponding constraints for each atom.
+
+ Usage:
+ (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot_all-atoms.patch}{Patch})
+
+\footnotesize
+
+\begin{verbatim}
+cubic diamond
+ 5.48000000000000
+ 2.9909698580839312 0.0039546630279804 -0.0039658085666586
+ 0.0039548953566878 2.9909698596656376 -0.0039660323646892
+ -0.0039680658132861 -0.0039674231313905 2.9909994291263242
+ 216 1
+Transformed selective dynamics
+Direct
+ 0.994174 0.994174 -0.000408732 T F T 45 36.5145
+ 0.182792 0.182792 0.981597 T F T -135 -5.95043
+ ...
+ 0.119896 0.119896 0.0385525 T F T -135 21.8036
+\end{verbatim}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ BC to \hkl<0 0 -1> migration (all atoms CRT)
+ }
+
+ \includegraphics[width=6cm]{im_00-1_nosym_sp_fullct.ps}
+ \includegraphics[width=6cm]{im_00-1_nosym_sp_fullct_rc.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ \hkl<0 0 -1> to \hkl<0 -1 0> migration (all atoms CRT)
+ }
+
+ \includegraphics[width=6cm]{00-1_0-10_nosym_sp_fullct.ps}
+ \includegraphics[width=6cm]{00-1_0-10_nosym_sp_fullct_rc.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ \hkl<0 0 -1> to \hkl<0 -1 0> migration in place (all atoms CRT)
+ }
+
+ \includegraphics[width=6cm]{00-1_ip0-10_nosym_sp_fullct.ps}
+ \includegraphics[width=6cm]{00-1_ip0-10_nosym_sp_fullct_rc.ps}
+
+ in progress ...
+
\end{slide}
\begin{slide}
\end{slide}
+\begin{slide}
+
+ {\large\bf\boldmath
+ Silicon point defects
+ }
+
+ \begin{minipage}{3.1cm}
+ \underline{\hkl<1 0 0> interstitial}
+ \begin{itemize}
+ \item $E_{\text{f}}=4.41\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{si_pd_vasp/100_2333.eps}\\
+ \end{minipage}
+ \begin{minipage}{3.7cm}
+ \begin{center}
+ \includegraphics[height=8cm]{si_pd_vasp/100_2333_ksl.ps}\\
+ {\scriptsize \hkl<1 0 0> interstitial}
+ \end{center}
+ \end{minipage}
+
+\end{slide}
+
\begin{slide}
{\large\bf\boldmath
Initial C \hkl<0 0 -1> insterstital at: $\frac{1}{4}\hkl<1 1 1>$
+ {\footnotesize
\begin{tabular}{|l|l|l|l|l|l|}
\hline
& 2 & 3 & 4 & 5 & 6 \\
\hline
-C \hkl<0 0 -1> & 6.23/-0.08 & 5.16/-1.15 & 6.23/-0.08 & 6.35 & 4.65\\
+C \hkl<0 0 -1> & 6.23/-0.08 & 5.16/-1.15 & 6.23/-0.08 & 6.35/0.04 & 4.65/-1.66\\
\hline
-C \hkl<0 0 1> & 6.64/0.34 & 6.31/0.01 & 4.26 & 6.57 & 4.78 \\
+C \hkl<0 0 1> & 6.64/0.34 & 6.31/0.01 & 4.26/-2.05 & 6.57/0.26 & 4.78/-1.53 \\
\hline
-C \hkl<1 0 0> & 4.06/-2.25 & 6.13/-0.17 & 6.21 & 6.03 & 4.93 \\
+C \hkl<1 0 0> & 4.06/-2.25 & 6.13/-0.17 & 6.21/-0.10 & 6.03/-0.27 & 4.93/-1.38 \\
\hline
-C \hkl<-1 0 0> & \hkl<0 -1 0> & 4.41/-1.90 & 4.06 & 6.19 & 4.43 \\
+C \hkl<-1 0 0> & \hkl<0 -1 0> & 4.41/-1.90 & 4.06/-2.25 & 6.19/-0.12 & 4.43/-1.88 \\
\hline
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
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/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65 & 6.24 & 6.50 \\
+Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.14 & 6.24/-0.54 & 6.50/-0.50 \\
\hline
+C$_{\text{sub}}$ & 4.80/0.26 & 4.03/-0.51 & 3.62/-0.93 & 4.39/-0.15 & 5.03/0.49 \\
+\hline
\end{tabular}\\[0.2cm]
+ }
+
+ \begin{minipage}{8cm}
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
+ $\\[0.3cm]
+ {\color{blue}
+ If $y<0$ $\rightarrow$ favored compared to far-off isolated defects
+ }
+ \end{minipage}
+ \begin{minipage}{4.5cm}
+ \includegraphics[width=5.0cm]{00-1dc/energy.ps}
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: \hkl<0 0 -1>
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/00-1_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/00-1_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/00-1_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/00-1_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/00-1_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_00x.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: \hkl<0 0 1>
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/001_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/001_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/001_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/001_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/001_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_001.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: \hkl<1 0 0> or equivalent one
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_100.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+
+ Type of second defect: \hkl<-1 0 0> or equivalent one
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/0-10_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/-100_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/-100_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/-100_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_x00.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: \hkl<0 1 0> or equivalent one
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/010_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/-100_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/-100_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_010.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+
+ Type of second defect: \hkl<0 -1 0> or equivalent one
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/0-10_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/0-10_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/100_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/0-10_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_0x0.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: Vacancy
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/vac_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/vac_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/vac_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/vac_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/vac_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_vac.ps}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Combination of defects
+ }
+
+ \small
+
+ {\color{blue}
+ For defect position 3 and 5 (image 2 and 4) the unit cell is translated by
+ $\frac{a}{2} \hkl<0 -1 -1>$
+ }
+
+ Type of second defect: C$_{\text{sub}}$
+
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_1.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_3.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_4.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_5.eps}
+ \end{minipage}
+ \begin{minipage}{2.5cm}
+ \includegraphics[width=2.5cm]{00-1dc/csub_6.eps}
+ \end{minipage}
+
+ \includegraphics[width=5.0cm]{00-1dc/energy_csub.ps}
\end{slide}
projects / lectures / latex.git / blobdiff