FirstPrinciplesCalculationsoftheEnergyBarrierto.PDFVIP

First Principles Calculations of the Energy Barrier to Dislo cation Motion in Si and GaAs S Ob erg Department of Mathematics University of Lule a Lulea S Sweden P K Sitch R Jones Department of Physics University of Exeter Exeter EXQL UK M I Heggie Department of Computer Science University of Exeter Exeter EX PT UK Typ eset using REVT X E Abstract  The single kink formation and migration energies F and W of glide k m partial dislo cations in Si and GaAs are calculated using an ab initio lo cal density functional cluster metho d Kink migration o ccurs via a concerted exchange of an atom at a dislo cation core with one of its glide plane nearest neighb ors By constraining these atoms to sit in high energy p ositions and relaxing a surrounding cluster of atoms sucient p oints in conguration space can b e sampled for the energy barrier for the rst step in kink pair formation to b e estimated By includin g an estimate of the elastic energy of interaction of kink pairs the single kink formation energy is calculated It is found that F and W for Si are and eV resp ectively For the  glide partial k m in GaAs these quantities are and eV resp ectively and and eV for partials I INTRODUCTI