X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=7b953ffafa28429c1e0274314340d37373e7db7d;hp=a272ffdac1de05ff2bf47b8245a4bbbcac8d28f7;hb=e08a97849ebaf34c088eef126bf83fa8a4267119;hpb=880774319bbac42a2b88d07fb199c8b79d4aa781

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index a272ffd..7b953ff 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1935,6 +1935,43 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \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
@@ -2006,6 +2043,80 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \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}
 
  {\large\bf\boldmath
@@ -2104,6 +2215,28 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \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
@@ -2287,6 +2420,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
  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 \\
@@ -2305,15 +2439,26 @@ C \hkl<0 -1 0> & 3.92/-2.39 & 4.15/-2.16 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1
  \hline
 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}
 
@@ -2348,6 +2493,23 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \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}
@@ -2366,6 +2528,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/001_6.eps}
  \end{minipage}
 
+ \includegraphics[width=5.0cm]{00-1dc/energy_001.ps}
+
 \end{slide}
 
 \begin{slide}
@@ -2399,6 +2563,24 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \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}
@@ -2417,6 +2599,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \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}
@@ -2450,6 +2634,24 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \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}
@@ -2468,6 +2670,8 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \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}
@@ -2501,9 +2705,42 @@ Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.
  \includegraphics[width=2.5cm]{00-1dc/vac_6.eps}
  \end{minipage}
 
- Type of second defect: C Substitutional
+ \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}
 
- TODO ...
+ \includegraphics[width=5.0cm]{00-1dc/energy_csub.ps}
 
 \end{slide}