X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=c525f0c856c66368a010fd58365fc69bd32560c0;hb=259455a3b7b96502cb563e5ff88419df5112282b;hp=78b1ef52853e8a7d4e4c74621057bb611e31e2f9;hpb=a9b873c00599fbcfa38cbaf058f9846732a4f773;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 78b1ef5..c525f0c 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
@@ -1955,10 +1992,31 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 \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{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
+ \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}
@@ -1971,6 +2029,18 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \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}
@@ -2111,22 +2181,40 @@ $z,x'$-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 +2320,331 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Combination of defects
  }
 
+ \small
+
+ Initial C \hkl<0 0 -1> insterstital at: $\frac{1}{4}\hkl<1 1 1>$
+
+ {\footnotesize
  \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 & 6.35/0.04 & 4.65/-1.66\\
  \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/-2.05 & 6.57/0.26 & 4.78/-1.53 \\
  \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/-0.10 & 6.03/-0.27 & 4.93/-1.38 \\
  \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/-2.25 & 6.19/-0.12 & 4.43/-1.88 \\
  \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/-3.14 & 6.24/-0.54 & 6.50/-0.50 \\
  \hline
- \end{tabular}
+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}}
+  $\\[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}
 
@@ -2262,7 +2656,7 @@ 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}