From da6bfd8602974578e9d07bd2b6719f8898e412e1 Mon Sep 17 00:00:00 2001 From: hackbard Date: Sat, 21 Aug 2010 16:50:47 +0200 Subject: [PATCH] hysterisis behavior added --- posic/publications/defect_combos.tex | 3 +++ 1 file changed, 3 insertions(+) diff --git a/posic/publications/defect_combos.tex b/posic/publications/defect_combos.tex index 7fbb9fa..33edd58 100644 --- a/posic/publications/defect_combos.tex +++ b/posic/publications/defect_combos.tex @@ -339,6 +339,9 @@ A net magnetization of two spin up electrons, which are euqally localized as in Configurations a, A and B are not affected by spin polarization and show zero magnetization. Mattoni et~al.\cite{mattoni2002}, in contrast, find configuration b less favorable than configuration A by \unit[0.2]{eV}. Next to differences in the XC-functional and plane-wave energy cut-off this discrepancy might be attributed to the missing accounting for spin polarization in their calculations, which -- as has been shown for the C$_{\text{i}}$ BC configuration -- results in an increase of configurational energy. +Indeed, investigating the migration path from configurations a to b and, in doing so, reusing the wave functions of the previous migration step the final structure, i.e. configuration b, was obtained with zero magnetization and an increase in configurational energy \unit[0.2]{eV}. +Obviously a different energy minimum of the electronic system is obatined in that case showing a hysterisis behavior. +However, since the total energy is lower for the magnetic result it is believed to constitute the real, i.e. global, minimum of the electronic minimization. A low activation energy of \unit[0.1]{eV} is observed for the a$\rightarrow$b transition. Thus, configuration a is very unlikely to occur in favor of configuration b. -- 2.20.1