From: hackbard Date: Mon, 9 Aug 2010 17:20:58 +0000 (+0200) Subject: consistently skipping - in first-principles X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=18a6f6b58b97a42aa561316e2ecb4fbb12ddee4d;p=lectures%2Flatex.git consistently skipping - in first-principles --- diff --git a/posic/publications/c_defects_in_si.tex b/posic/publications/c_defects_in_si.tex index d96c337..0d9e14d 100644 --- a/posic/publications/c_defects_in_si.tex +++ b/posic/publications/c_defects_in_si.tex @@ -27,7 +27,7 @@ \begin{abstract} A comparative theoretical investigation of carbon interstitials in silicon is presented. Calculations using classical potentials are put aside first principles density functional theory calculations of the geometries, formation and activation energies of the carbon dumbbell interstitial, showing the importance of a quantum-mechanical description of this system. -In contrast to previous studies, the present first-principles calculations of the interstitial carbon migration path yield an activation energy that +In contrast to previous studies, the present first principles calculations of the interstitial carbon migration path yield an activation energy that excellently matches the experiment. The bond-centered interstitial configuration shows a net magnetization of two electrons, illustrating the imperative of spin polarized calculations. @@ -81,7 +81,7 @@ In the following a comparative investigation of density functional theory studie % -------------------------------------------------------------------------------- \section{Methodology} % ----- DFT ------ -The first-principles DFT calculations have been performed with the plane-wave based Vienna Ab-initio Simulation Package (VASP)\cite{kresse96}. +The first principles DFT calculations have been performed with the plane-wave based Vienna Ab-initio Simulation Package (VASP)\cite{kresse96}. The Kohn-Sham equations were solved using the generalized-gradient XC-functional approximation proposed by Perdew and Wang (GGA-PW91)\cite{perdew86,perdew92}. The electron-ion interaction is described by norm-conserving ultra-soft pseudopotentials\cite{hamann79} as implemented in VASP\cite{vanderbilt90}. Throughout this work, an energy cut-off of \unit[300]{eV} was used to expand the wave functions into the plane-wave basis.