X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Fc_defects_in_si.tex;h=40aa9ee8f63dbe7c3d69bbbf87d1ccfa3029f394;hp=c2c86e9fb9bdac40533957b818d969a8b143cb0d;hb=868d425d864af9b60f8f51381374a54a7d857d4e;hpb=34a7e775ca0f6596c92acafff133da2051a4dfcf diff --git a/posic/publications/c_defects_in_si.tex b/posic/publications/c_defects_in_si.tex index c2c86e9..40aa9ee 100644 --- a/posic/publications/c_defects_in_si.tex +++ b/posic/publications/c_defects_in_si.tex @@ -13,7 +13,8 @@ \begin{document} -\title{Defects in Carbon implanted Silicon calculated by classical potentials and first principles methods} +% ref mod: no capital letters (by editors) +\title{Defects in carbon implanted silicon calculated by classical potentials and first principles methods} \author{F. Zirkelbach} \author{B. Stritzker} \affiliation{Experimentalphysik IV, Universit\"at Augsburg, 86135 Augsburg, Germany} @@ -250,11 +251,12 @@ Already the geometry of the most stable dumbbell configuration differs considera The classical approach is unable to reproduce the correct character of bonding due to the deficiency of quantum-mechanical effects in the potential. %ref mod: language - energy / order %Nevertheless, both methods predict the same type of interstitial as the ground state configuration, and also the order in energy of the remaining defects is reproduced fairly well. -Nevertheless, both methods predict the same type of interstitial as the ground state configuration, and also the relative energies of the remaining defects are reproduced fairly well. +Nevertheless, both methods predict the same type of interstitial as the ground state configuration. +Furthermore, the relative energies of the other defects are reproduced fairly well. From this, a description of defect structures by classical potentials looks promising. % ref mod: language - changed %However, focussing on the description of diffusion processes the situation is changing completely. -However, focussing on the description of diffusion processes the situation is changed completely. +However, focussing on the description of diffusion processes the situation has changed completely. Qualitative and quantitative differences exist. First of all, a different pathway is suggested as the lowest energy path, which again might be attributed to the absence of quantum-mechanical effects in the classical interaction model. Secondly, the activation energy is overestimated by a factor of 2.4 compared to the more accurate quantum-mechanical methods and experimental findings. @@ -273,7 +275,7 @@ Classical potentials, however, fail to describe the selected processes. This has been shown to have two reasons, i.e. the overestimated barrier of migration due to the artificial interaction cut-off on the one hand, and on the other hand the lack of quantum-mechanical effects which are crucial in the problem under study. % ref mod: language - being investigated %In order to get more insight on the SiC precipitation mechanism, further ab initio calculations are currently investigated. -In order to get more insight on the SiC precipitation mechanism, further ab initio calculations are currently being investigated. +In order to get more insight on the SiC precipitation mechanism, further ab initio calculations are currently being performed. % ---------------------------------------------------- \section*{Acknowledgment}