X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fdefense.tex;h=209fbd7bbad361233afe838694866a3ab982365b;hp=e1c938b85facf32da14401b1e18b7b98d7952070;hb=92940de7270a1e537755dd580bd1ff8871f18a4a;hpb=f48ab8ab048458b22a9aecfe7b47c7f07bd5a019 diff --git a/posic/talks/defense.tex b/posic/talks/defense.tex index e1c938b..209fbd7 100644 --- a/posic/talks/defense.tex +++ b/posic/talks/defense.tex @@ -246,61 +246,9 @@ E\\ \end{slide} -% motivation - -\begin{slide} - -\headphd - {\large\bf - Polytypes of SiC\\[0.6cm] - } - -\vspace{0.6cm} - -\includegraphics[width=3.8cm]{cubic_hex.eps}\\ -\begin{minipage}{1.9cm} -{\tiny cubic (twist)} -\end{minipage} -\begin{minipage}{2.9cm} -{\tiny hexagonal (no twist)} -\end{minipage} - -\begin{picture}(0,0)(-150,0) - \includegraphics[width=7cm]{polytypes.eps} -\end{picture} - -\vspace{0.6cm} - -\footnotesize - -\begin{tabular}{l c c c c c c} -\hline - & 3C-SiC & 4H-SiC & 6H-SiC & Si & GaN & Diamond\\ -\hline -Hardness [Mohs] & \multicolumn{3}{c}{------ 9.6 ------}& 6.5 & - & 10 \\ -Band gap [eV] & 2.36 & 3.23 & 3.03 & 1.12 & 3.39 & 5.5 \\ -Break down field [$10^6$ V/cm] & 4 & 3 & 3.2 & 0.6 & 5 & 10 \\ -Saturation drift velocity [$10^7$ cm/s] & 2.5 & 2.0 & 2.0 & 1 & 2.7 & 2.7 \\ -Electron mobility [cm$^2$/Vs] & 800 & 900 & 400 & 1100 & 900 & 2200 \\ -Hole mobility [cm$^2$/Vs] & 320 & 120 & 90 & 420 & 150 & 1600 \\ -Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\ -\hline -\end{tabular} - -\begin{pspicture}(0,0)(0,0) -\psellipse[linecolor=green](5.7,2.05)(0.4,0.50) -\end{pspicture} -\begin{pspicture}(0,0)(0,0) -\psellipse[linecolor=green](5.6,0.89)(0.4,0.20) -\end{pspicture} -\begin{pspicture}(0,0)(0,0) -\psellipse[linecolor=red](10.45,0.42)(0.4,0.20) -\end{pspicture} - -\end{slide} - % fabrication +\ifnum1=0 \begin{slide} \headphd @@ -393,6 +341,7 @@ Ion beam synthesis (IBS) of burried 3C-SiC layers in Si\hkl(1 0 0) %\end{minipage} \end{slide} +\fi \begin{slide} @@ -412,7 +361,7 @@ Ion beam synthesis (IBS) of burried 3C-SiC layers in Si\hkl(1 0 0) $\Rightarrow$ Epitaxial {\color{blue}3C-SiC} layer \& {\color{blue}precipitates} \item \underline{Implantation step 2}\\[0.1cm] - Little remaining dose | \unit[180]{keV} | \degc{250}\\ + Low remaining amount of dose | \unit[180]{keV} | \degc{250}\\ $\Rightarrow$ Destruction/Amorphization of precipitates at layer interface \item \underline{Annealing}\\[0.1cm] @@ -689,7 +638,7 @@ r = \unit[2--4]{nm} \begin{itemize} \item High-temperature implantation {\tiny\color{gray}/Nejim~et~al./} \begin{itemize} - \item C incorporated {\color{blue}substitutionally} on regular Si lattice sites + \item {\color{blue}Substitutionally} incorporated C on regular Si lattice sites \item \si{} reacting with further C in cleared volume \end{itemize} \item Annealing behavior {\tiny\color{gray}/Serre~et~al./} @@ -699,10 +648,10 @@ r = \unit[2--4]{nm} \end{itemize} $\Rightarrow$ mobile {\color{red}\ci} opposed to stable {\color{blue}\cs{}} configurations -\item Strained silicon \& Si/SiC heterostructures +\item Strained silicon \& Si$_{1-y}$C$_y$ heterostructures {\tiny\color{gray}/Strane~et~al./Guedj~et~al./} \begin{itemize} - \item {\color{blue}Coherent} SiC precipitates (tensile strain) + \item Initial {\color{blue}coherent} SiC precipitates (tensile strain) \item Incoherent SiC (strain relaxation) \end{itemize} \end{itemize} @@ -936,77 +885,6 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\ \footnotesize -\headphd -{\large\bf - Si self-interstitial point defects in silicon\\[0.1cm] -} - -\begin{center} -\begin{tabular}{l c c c c c} -\hline - $E_{\text{f}}$ [eV] & \hkl<1 1 0> DB & H & T & \hkl<1 0 0> DB & V \\ -\hline - \textsc{vasp} & \underline{3.39} & 3.42 & 3.77 & 4.41 & 3.63 \\ - Erhart/Albe & 4.39 & 4.48$^*$ & \underline{3.40} & 5.42 & 3.13 \\ -\hline -\end{tabular}\\[0.4cm] -\end{center} - -\begin{minipage}{3cm} -\begin{center} -\underline{Vacancy}\\ -\includegraphics[width=2.8cm]{si_pd_albe/vac.eps} -\end{center} -\end{minipage} -\begin{minipage}{3cm} -\begin{center} -\underline{\hkl<1 1 0> DB}\\ -\includegraphics[width=2.8cm]{si_pd_albe/110_bonds.eps} -\end{center} -\end{minipage} -\begin{minipage}{3cm} -\begin{center} -\underline{\hkl<1 0 0> DB}\\ -\includegraphics[width=2.8cm]{si_pd_albe/100_bonds.eps} -\end{center} -\end{minipage} -\begin{minipage}{3cm} -\begin{center} -\underline{Tetrahedral}\\ -\includegraphics[width=2.8cm]{si_pd_albe/tet_bonds.eps} -\end{center} -\end{minipage}\\ - -\underline{Hexagonal} \hspace{2pt} -\href{../video/si_self_int_hexa.avi}{$\rhd$}\\[0.1cm] -\framebox{ -\begin{minipage}{2.7cm} -$E_{\text{f}}^*=4.48\text{ eV}$\\ -\includegraphics[width=2.7cm]{si_pd_albe/hex_a_bonds.eps} -\end{minipage} -\begin{minipage}{0.4cm} -\begin{center} -$\Rightarrow$ -\end{center} -\end{minipage} -\begin{minipage}{2.7cm} -$E_{\text{f}}=3.96\text{ eV}$\\ -\includegraphics[width=2.8cm]{si_pd_albe/hex_bonds.eps} -\end{minipage} -} -\begin{minipage}{5.5cm} -\begin{center} -{\tiny nearly T $\rightarrow$ T}\\ -\end{center} -\includegraphics[width=6.0cm]{nhex_tet.ps} -\end{minipage} - -\end{slide} - -\begin{slide} - -\footnotesize - \headphd {\large\bf C interstitial point defects in silicon\\ @@ -1083,246 +961,111 @@ $E_{\text{f}}=5.18\text{ eV}$\\ \headphd {\large\bf\boldmath - C-Si dimer \& bond-centered interstitial configuration + C interstitial migration --- ab initio } -\footnotesize +\scriptsize -\vspace{0.1cm} +\vspace{0.3cm} -\begin{minipage}[t]{4.1cm} -{\bf\boldmath C \hkl<1 0 0> DB interstitial}\\[0.1cm] +\begin{minipage}{6.8cm} +\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\ \begin{minipage}{2.0cm} -\begin{center} -\underline{Erhart/Albe} -\includegraphics[width=2.0cm]{c_pd_albe/100_cmp.eps} -\end{center} +\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} +\end{minipage} +\begin{minipage}{0.2cm} +$\rightarrow$ \end{minipage} \begin{minipage}{2.0cm} -\begin{center} -\underline{\textsc{vasp}} -\includegraphics[width=2.0cm]{c_pd_vasp/100_cmp.eps} -\end{center} -\end{minipage}\\[0.2cm] -Si-C-Si bond angle $\rightarrow$ \unit[180]{$^{\circ}$}\\ -$\Rightarrow$ $sp$ hybridization\\[0.1cm] -Si-Si-Si bond angle $\rightarrow$ \unit[120]{$^{\circ}$}\\ -$\Rightarrow$ $sp^2$ hybridization -\begin{center} -\includegraphics[width=3.4cm]{c_pd_vasp/eden.eps}\\[-0.1cm] -{\tiny Charge density isosurface} -\end{center} +\includegraphics[width=2.0cm]{c_pd_vasp/bc_2333.eps} \end{minipage} \begin{minipage}{0.2cm} -\hfill +$\rightarrow$ \end{minipage} -\begin{minipage}[t]{8.1cm} -\begin{flushright} -{\bf Bond-centered interstitial}\\[0.1cm] -\begin{minipage}{4.4cm} -%\scriptsize +\begin{minipage}{2.0cm} +\includegraphics[width=2.0cm]{c_pd_vasp/100_next_2333.eps} +\end{minipage}\\[0.1cm] +Symmetry:\\ +$\Rightarrow$ Sufficient to consider \hkl[00-1] to BC transition\\ +$\Rightarrow$ Migration barrier to reach BC | $\Delta E=\unit[1.2]{eV}$ +\end{minipage} +\begin{minipage}{5.4cm} +\includegraphics[width=6.0cm]{im_00-1_nosym_sp_fullct_thesis_vasp_s.ps} +%\end{minipage}\\[0.2cm] +\end{minipage}\\[0.4cm] +%\hrule +% +\begin{minipage}{6.8cm} +\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 -1 0]}\\ +\begin{minipage}{2.0cm} +\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} +\end{minipage} +\begin{minipage}{0.2cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.0cm} +\includegraphics[width=2.0cm]{c_pd_vasp/00-1-0-10_2333.eps} +\end{minipage} +\begin{minipage}{0.2cm} +$\rightarrow$ +\end{minipage} +\begin{minipage}{2.0cm} +\includegraphics[width=2.0cm]{c_pd_vasp/0-10_2333.eps} +\end{minipage}\\[0.1cm] +$\Delta E=\unit[0.9]{eV}$ | Experimental values: \unit[0.70--0.87]{eV}\\ +$\Rightarrow$ {\color{red}Migration mechanism identified!}\\ +Note: Change in orientation +\end{minipage} +\begin{minipage}{5.4cm} +\includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps} +\end{minipage}\\[0.1cm] +% +%\begin{center} +%Reorientation pathway composed of two consecutive processes of the above type +%\end{center} + +\end{slide} + +\begin{slide} + +\headphd +{\large\bf\boldmath + C interstitial migration --- analytical potential +} + +\scriptsize + +\vspace{0.3cm} + +\begin{minipage}[t]{6.0cm} +{\bf\boldmath BC to \hkl[0 0 -1] transition}\\[0.2cm] +\includegraphics[width=6.0cm]{bc_00-1_albe_s.ps}\\ \begin{itemize} - \item Linear Si-C-Si bond - \item Si: one C \& 3 Si neighbours - \item Spin polarized calculations - \item No saddle point!\\ - Real local minimum! + \item Lowermost migration barrier + \item $\Delta E \approx \unit[2.2]{eV}$ + \item 2.4 times higher than ab initio result + \item Different pathway \end{itemize} \end{minipage} -\begin{minipage}{2.7cm} -%\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\ -\vspace{0.2cm} -\includegraphics[width=2.8cm]{c_pd_albe/bc_bonds.eps}\\ -\end{minipage} - -\framebox{ - \tiny - \begin{minipage}[t]{6.5cm} - \begin{minipage}[t]{1.2cm} - {\color{red}Si}\\ - {\tiny sp$^3$}\\[0.8cm] - \underline{${\color{black}\uparrow}$} - \underline{${\color{black}\uparrow}$} - \underline{${\color{black}\uparrow}$} - \underline{${\color{red}\uparrow}$}\\ - sp$^3$ - \end{minipage} - \begin{minipage}[t]{1.4cm} - \begin{center} - {\color{red}M}{\color{blue}O}\\[0.8cm] - \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ - $\sigma_{\text{ab}}$\\[0.5cm] - \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\ - $\sigma_{\text{b}}$ - \end{center} - \end{minipage} - \begin{minipage}[t]{1.0cm} - \begin{center} - {\color{blue}C}\\ - {\tiny sp}\\[0.2cm] - \underline{${\color{white}\uparrow\uparrow}$} - \underline{${\color{white}\uparrow\uparrow}$}\\ - 2p\\[0.4cm] - \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$} - \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\ - sp - \end{center} - \end{minipage} - \begin{minipage}[t]{1.4cm} - \begin{center} - {\color{blue}M}{\color{green}O}\\[0.8cm] - \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ - $\sigma_{\text{ab}}$\\[0.5cm] - \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\ - $\sigma_{\text{b}}$ - \end{center} - \end{minipage} - \begin{minipage}[t]{1.2cm} - \begin{flushright} - {\color{green}Si}\\ - {\tiny sp$^3$}\\[0.8cm] - \underline{${\color{green}\uparrow}$} - \underline{${\color{black}\uparrow}$} - \underline{${\color{black}\uparrow}$} - \underline{${\color{black}\uparrow}$}\\ - sp$^3$ - \end{flushright} - \end{minipage} - \end{minipage} -}\\[0.4cm] - -%\framebox{ -\begin{minipage}{3.0cm} -%\scriptsize -\underline{Charge density}\\ -{\color{gray}$\bullet$} Spin up\\ -{\color{green}$\bullet$} Spin down\\ -{\color{blue}$\bullet$} Resulting spin up\\ -{\color{yellow}$\bullet$} Si atoms\\ -{\color{red}$\bullet$} C atom -\end{minipage} -\begin{minipage}{3.6cm} -\includegraphics[width=3.8cm]{c_100_mig_vasp/im_spin_diff.eps} -\end{minipage} -%} - -\end{flushright} - -\end{minipage} -\begin{pspicture}(0,0)(0,0) -\psline[linecolor=gray,linewidth=0.05cm](-7.8,-8.7)(-7.8,0) -\end{pspicture} - -\end{slide} - -\begin{slide} - -\headphd -{\large\bf\boldmath - C interstitial migration --- ab initio -} - -\scriptsize - -\vspace{0.1cm} - -\begin{minipage}{6.8cm} -\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 0 1]}\\ -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} -\end{minipage} -\begin{minipage}{0.2cm} -$\rightarrow$ -\end{minipage} -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/bc_2333.eps} -\end{minipage} -\begin{minipage}{0.2cm} -$\rightarrow$ -\end{minipage} -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/100_next_2333.eps} -\end{minipage}\\[0.1cm] -Spin polarization\\ -$\Rightarrow$ BC configuration constitutes local minimum\\ -$\Rightarrow$ Migration barrier to reach BC | $\Delta E=\unit[1.2]{eV}$ -\end{minipage} -\begin{minipage}{5.4cm} -\includegraphics[width=6.0cm]{im_00-1_nosym_sp_fullct_thesis_vasp_s.ps} -\end{minipage}\\[0.2cm] -%\hrule -% -\begin{minipage}{6.8cm} -\framebox{\hkl[0 0 -1] $\rightarrow$ \hkl[0 -1 0]}\\ -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/100_2333.eps} -\end{minipage} -\begin{minipage}{0.2cm} -$\rightarrow$ -\end{minipage} -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/00-1-0-10_2333.eps} -\end{minipage} -\begin{minipage}{0.2cm} -$\rightarrow$ -\end{minipage} -\begin{minipage}{2.0cm} -\includegraphics[width=2.0cm]{c_pd_vasp/0-10_2333.eps} -\end{minipage}\\[0.1cm] -$\Delta E=\unit[0.9]{eV}$ | Experimental values: \unit[0.70--0.87]{eV}\\ -$\Rightarrow$ {\color{red}Migration mechanism identified!}\\ -Note: Change in orientation -\end{minipage} -\begin{minipage}{5.4cm} -\includegraphics[width=6.0cm]{00-1_0-10_vasp_s.ps} -\end{minipage}\\[0.1cm] -% -\begin{center} -Reorientation pathway composed of two consecutive processes of the above type -\end{center} - -\end{slide} - -\begin{slide} - -\headphd -{\large\bf\boldmath - C interstitial migration --- analytical potential -} - -\scriptsize - -\vspace{0.3cm} - -\begin{minipage}[t]{6.0cm} -{\bf\boldmath BC to \hkl[0 0 -1] transition}\\[0.2cm] -\includegraphics[width=6.0cm]{bc_00-1_albe_s.ps}\\ -\begin{itemize} - \item Lowermost migration barrier - \item $\Delta E \approx \unit[2.2]{eV}$ - \item 2.4 times higher than ab initio result - \item Different pathway -\end{itemize} -\end{minipage} -\begin{minipage}[t]{0.2cm} -\hfill -\end{minipage} -\begin{minipage}[t]{6.0cm} -{\bf\boldmath Transition involving a \hkl<1 1 0> configuration} -\vspace{0.1cm} -\begin{itemize} - \item Bond-centered configuration unstable\\ - $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell - \item Minima of the \hkl[0 0 -1] to \hkl[0 -1 0] transition\\ - $\rightarrow$ \ci{} \hkl<1 1 0> DB -\end{itemize} -\vspace{0.1cm} -\includegraphics[width=6.0cm]{00-1_110_0-10_mig_albe.ps} -\begin{itemize} - \item $\Delta E \approx \unit[2.2]{eV} \text{ \& } \unit[0.9]{eV}$ - \item 2.4 -- 3.4 times higher than ab initio result - \item After all: Change of the DB orientation -\end{itemize} +\begin{minipage}[t]{0.2cm} +\hfill +\end{minipage} +\begin{minipage}[t]{6.0cm} +{\bf\boldmath Transition involving a \hkl<1 1 0> configuration} +\vspace{0.1cm} +\begin{itemize} + \item Bond-centered configuration unstable\\ + $\rightarrow$ \ci{} \hkl<1 1 0> dumbbell + \item Minima of the \hkl[0 0 -1] to \hkl[0 -1 0] transition\\ + $\rightarrow$ \ci{} \hkl<1 1 0> DB +\end{itemize} +\vspace{0.1cm} +\includegraphics[width=6.0cm]{00-1_110_0-10_mig_albe.ps} +\begin{itemize} + \item $\Delta E \approx \unit[2.2]{eV} \text{ \& } \unit[0.9]{eV}$ + \item 2.4 -- 3.4 times higher than ab initio result + \item After all: Change of the DB orientation +\end{itemize} \end{minipage} \vspace{0.5cm} @@ -1340,7 +1083,7 @@ Reorientation pathway composed of two consecutive processes of the above type \headphd {\large\bf\boldmath - Defect combinations + Defect combinations --- ab inito } \footnotesize @@ -2301,15 +2044,9 @@ High C \& low T implants \underline{Augsburg} \begin{itemize} \item Prof. B. Stritzker - \item Prof. F. Haider \item Ralf Utermann \end{itemize} - \underline{Berlin/Brandenburg} - \begin{itemize} - \item PD V. Eyert - \end{itemize} - \underline{Helsinki} \begin{itemize} \item Prof. K. Nordlund @@ -2327,15 +2064,273 @@ High C \& low T implants \item Dr. E. Rauls \end{itemize} -\vspace{0.1cm} +\vspace{ 0.2cm} \begin{center} \framebox{ -\bf Thank you for your attention! +\normalsize\bf Thank you for your attention! } \end{center} \end{slide} +\begin{slide} + +\headphd + {\large\bf + Polytypes of SiC\\[0.6cm] + } + +\vspace{0.6cm} + +\includegraphics[width=3.8cm]{cubic_hex.eps}\\ +\begin{minipage}{1.9cm} +{\tiny cubic (twist)} +\end{minipage} +\begin{minipage}{2.9cm} +{\tiny hexagonal (no twist)} +\end{minipage} + +\begin{picture}(0,0)(-150,0) + \includegraphics[width=7cm]{polytypes.eps} +\end{picture} + +\vspace{0.6cm} + +\footnotesize + +\begin{tabular}{l c c c c c c} +\hline + & 3C-SiC & 4H-SiC & 6H-SiC & Si & GaN & Diamond\\ +\hline +Hardness [Mohs] & \multicolumn{3}{c}{------ 9.6 ------}& 6.5 & - & 10 \\ +Band gap [eV] & 2.36 & 3.23 & 3.03 & 1.12 & 3.39 & 5.5 \\ +Break down field [$10^6$ V/cm] & 4 & 3 & 3.2 & 0.6 & 5 & 10 \\ +Saturation drift velocity [$10^7$ cm/s] & 2.5 & 2.0 & 2.0 & 1 & 2.7 & 2.7 \\ +Electron mobility [cm$^2$/Vs] & 800 & 900 & 400 & 1100 & 900 & 2200 \\ +Hole mobility [cm$^2$/Vs] & 320 & 120 & 90 & 420 & 150 & 1600 \\ +Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\ +\hline +\end{tabular} + +\begin{pspicture}(0,0)(0,0) +\psellipse[linecolor=green](5.7,2.05)(0.4,0.50) +\end{pspicture} +\begin{pspicture}(0,0)(0,0) +\psellipse[linecolor=green](5.6,0.89)(0.4,0.20) +\end{pspicture} +\begin{pspicture}(0,0)(0,0) +\psellipse[linecolor=red](10.45,0.42)(0.4,0.20) +\end{pspicture} + +\end{slide} + +\begin{slide} + +\footnotesize + +\headphd +{\large\bf + Si self-interstitial point defects in silicon\\[0.1cm] +} + +\begin{center} +\begin{tabular}{l c c c c c} +\hline + $E_{\text{f}}$ [eV] & \hkl<1 1 0> DB & H & T & \hkl<1 0 0> DB & V \\ +\hline + \textsc{vasp} & \underline{3.39} & 3.42 & 3.77 & 4.41 & 3.63 \\ + Erhart/Albe & 4.39 & 4.48$^*$ & \underline{3.40} & 5.42 & 3.13 \\ +\hline +\end{tabular}\\[0.4cm] +\end{center} + +\begin{minipage}{3cm} +\begin{center} +\underline{Vacancy}\\ +\includegraphics[width=2.8cm]{si_pd_albe/vac.eps} +\end{center} +\end{minipage} +\begin{minipage}{3cm} +\begin{center} +\underline{\hkl<1 1 0> DB}\\ +\includegraphics[width=2.8cm]{si_pd_albe/110_bonds.eps} +\end{center} +\end{minipage} +\begin{minipage}{3cm} +\begin{center} +\underline{\hkl<1 0 0> DB}\\ +\includegraphics[width=2.8cm]{si_pd_albe/100_bonds.eps} +\end{center} +\end{minipage} +\begin{minipage}{3cm} +\begin{center} +\underline{Tetrahedral}\\ +\includegraphics[width=2.8cm]{si_pd_albe/tet_bonds.eps} +\end{center} +\end{minipage}\\ + +\underline{Hexagonal} \hspace{2pt} +\href{../video/si_self_int_hexa.avi}{$\rhd$}\\[0.1cm] +\framebox{ +\begin{minipage}{2.7cm} +$E_{\text{f}}^*=4.48\text{ eV}$\\ +\includegraphics[width=2.7cm]{si_pd_albe/hex_a_bonds.eps} +\end{minipage} +\begin{minipage}{0.4cm} +\begin{center} +$\Rightarrow$ +\end{center} +\end{minipage} +\begin{minipage}{2.7cm} +$E_{\text{f}}=3.96\text{ eV}$\\ +\includegraphics[width=2.8cm]{si_pd_albe/hex_bonds.eps} +\end{minipage} +} +\begin{minipage}{5.5cm} +\begin{center} +{\tiny nearly T $\rightarrow$ T}\\ +\end{center} +\includegraphics[width=6.0cm]{nhex_tet.ps} +\end{minipage} + +\end{slide} + +\begin{slide} + +\headphd +{\large\bf\boldmath + C-Si dimer \& bond-centered interstitial configuration +} + +\footnotesize + +\vspace{0.1cm} + +\begin{minipage}[t]{4.1cm} +{\bf\boldmath C \hkl<1 0 0> DB interstitial}\\[0.1cm] +\begin{minipage}{2.0cm} +\begin{center} +\underline{Erhart/Albe} +\includegraphics[width=2.0cm]{c_pd_albe/100_cmp.eps} +\end{center} +\end{minipage} +\begin{minipage}{2.0cm} +\begin{center} +\underline{\textsc{vasp}} +\includegraphics[width=2.0cm]{c_pd_vasp/100_cmp.eps} +\end{center} +\end{minipage}\\[0.2cm] +Si-C-Si bond angle $\rightarrow$ \unit[180]{$^{\circ}$}\\ +$\Rightarrow$ $sp$ hybridization\\[0.1cm] +Si-Si-Si bond angle $\rightarrow$ \unit[120]{$^{\circ}$}\\ +$\Rightarrow$ $sp^2$ hybridization +\begin{center} +\includegraphics[width=3.4cm]{c_pd_vasp/eden.eps}\\[-0.1cm] +{\tiny Charge density isosurface} +\end{center} +\end{minipage} +\begin{minipage}{0.2cm} +\hfill +\end{minipage} +\begin{minipage}[t]{8.1cm} +\begin{flushright} +{\bf Bond-centered interstitial}\\[0.1cm] +\begin{minipage}{4.4cm} +%\scriptsize +\begin{itemize} + \item Linear Si-C-Si bond + \item Si: one C \& 3 Si neighbours + \item Spin polarized calculations + \item No saddle point!\\ + Real local minimum! +\end{itemize} +\end{minipage} +\begin{minipage}{2.7cm} +%\includegraphics[width=2.8cm]{c_pd_vasp/bc_2333.eps}\\ +\vspace{0.2cm} +\includegraphics[width=2.8cm]{c_pd_albe/bc_bonds.eps}\\ +\end{minipage} + +\framebox{ + \tiny + \begin{minipage}[t]{6.5cm} + \begin{minipage}[t]{1.2cm} + {\color{red}Si}\\ + {\tiny sp$^3$}\\[0.8cm] + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{red}\uparrow}$}\\ + sp$^3$ + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{red}M}{\color{blue}O}\\[0.8cm] + \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ + $\sigma_{\text{ab}}$\\[0.5cm] + \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\ + $\sigma_{\text{b}}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{1.0cm} + \begin{center} + {\color{blue}C}\\ + {\tiny sp}\\[0.2cm] + \underline{${\color{white}\uparrow\uparrow}$} + \underline{${\color{white}\uparrow\uparrow}$}\\ + 2p\\[0.4cm] + \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$} + \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\ + sp + \end{center} + \end{minipage} + \begin{minipage}[t]{1.4cm} + \begin{center} + {\color{blue}M}{\color{green}O}\\[0.8cm] + \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\ + $\sigma_{\text{ab}}$\\[0.5cm] + \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\ + $\sigma_{\text{b}}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{1.2cm} + \begin{flushright} + {\color{green}Si}\\ + {\tiny sp$^3$}\\[0.8cm] + \underline{${\color{green}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$} + \underline{${\color{black}\uparrow}$}\\ + sp$^3$ + \end{flushright} + \end{minipage} + \end{minipage} +}\\[0.4cm] + +%\framebox{ +\begin{minipage}{3.0cm} +%\scriptsize +\underline{Charge density}\\ +{\color{gray}$\bullet$} Spin up\\ +{\color{green}$\bullet$} Spin down\\ +{\color{blue}$\bullet$} Resulting spin up\\ +{\color{yellow}$\bullet$} Si atoms\\ +{\color{red}$\bullet$} C atom +\end{minipage} +\begin{minipage}{3.6cm} +\includegraphics[width=3.8cm]{c_100_mig_vasp/im_spin_diff.eps} +\end{minipage} +%} + +\end{flushright} + +\end{minipage} +\begin{pspicture}(0,0)(0,0) +\psline[linecolor=gray,linewidth=0.05cm](-7.8,-8.7)(-7.8,0) +\end{pspicture} + +\end{slide} + \end{document}