1 \documentclass[a4paper,11pt]{article}
2 \usepackage[a4paper,textheight=636pt,textwidth=442pt,includeheadfoot]{geometry}
3 \usepackage[english,german]{babel}
4 \usepackage[latin1]{inputenc}
5 \usepackage[T1]{fontenc}
9 \usepackage[dvips]{graphicx}
19 % smaller captions ...
20 \usepackage[small,bf]{caption}
26 \newcommand{\si}{Si$_{\text{i}}${}}
27 \newcommand{\ci}{C$_{\text{i}}${}}
28 \newcommand{\cs}{C$_{\text{s}}${}}
29 \newcommand{\degc}[1]{\unit[#1]{$^{\circ}$C}{}}
30 \newcommand{\degk}[1]{\unit[#1]{K}{}}
31 \newcommand{\distn}[1]{\unit[#1]{nm}{}}
32 \newcommand{\dista}[1]{\unit[#1]{\AA}{}}
33 \newcommand{\perc}[1]{\unit[#1]{\%}{}}
39 \selectlanguage{english}
42 \author{F. Zirkelbach,
49 \title{First-principles and empirical potential simulation study of intrinsic
50 and carbon-related defects in silicon}
54 \selectlanguage{english}
58 {\bf First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}\\[0.2cm]
60 \textsc{F. Zirkelbach,
70 \begin{minipage}{0.49\textwidth}
72 \includegraphics[width=0.99\textwidth]{pssc_cover_02}
74 \begin{minipage}{0.49\textwidth}
76 \includegraphics[width=0.99\textwidth]{pssc_cover_01}
77 \end{minipage}\\[0.1cm]
78 \begin{minipage}{0.49\textwidth}
80 \includegraphics[width=0.99\textwidth]{pssc_cover_02_bold}
82 \begin{minipage}{0.49\textwidth}
84 \includegraphics[width=0.99\textwidth]{pssc_cover_01_bold}
87 The cover page shows an initial C-Si \hkl[0 0 -1] dumbbell configuration in bulk Si (top left) changing into a Si-Si \hkl[1 1 0] split interstitial configuration located next to a lattice site that is substitutionally occupied by a C atom (bottom right).
88 First-principles total energy calculations describing the energetics of this transition (bottom left) reveal a diffusion barrier of no more than \unit[0.8]{eV} for the deviation out of the ground-state configuration.
89 And indeed, in large systems consisting of six thousand C atoms incorporated into a Si host of a quater of a million of atoms, these transitions can be observed with increasing temperature as can be seen within the shaded regions of the radial distribution function of Si-C bonds (top right) obtained by large-scale empirical potential molecular dynamics simulations.
90 These results suggest an important role of substitutionally incorporated C in the silicon carbide precipitation process at elevated temperatures or far from equilibrium.