X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Femrs2012.tex;fp=posic%2Fpublications%2Femrs2012.tex;h=2627c46d98afe60b781c5ea214cdffdafafe012b;hp=d80d2570f72cb3cf2c47774fe1fff661e75a30cc;hb=dc92faa0cd4395778583bf127f5246ae8df275b4;hpb=baf3f5e756290f1ffa841971cbcef9771a408892 diff --git a/posic/publications/emrs2012.tex b/posic/publications/emrs2012.tex index d80d257..2627c46 100644 --- a/posic/publications/emrs2012.tex +++ b/posic/publications/emrs2012.tex @@ -54,10 +54,10 @@ Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap semiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of intrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantum-mechanical first-principles as well as empirical potential methods. Comparing formation and activation energies, ground-state structures of defects and defect combinations as well as energetically favorable agglomeration of defects are predicted. -Moreover, the highly accurate {\em ab initio} calculations unveil limitations of the analytical method based on a Tersoff-like bond order potential. +Moreover, accurate {\em ab initio} calculations unveil limitations of the analytical method based on a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. -A possible precipitation mechanism, which conforms well to experimental findings clarifying contradictory views present in the literature is outlined. +A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined. } \maketitle