4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
Paper Review: Initial screening in progress
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Ab − initio study of transition metals impurities and stability of complexes in Ge.

Presented by Mr. Emmanuel IGUMBOR on 5 Jul 2016 from 16:10 to 18:00
Type: Poster Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.009

Abstract

By means of density functional theory (DFT), we present <i>ab-initio</i> calculation of T(T: Cr, Mo, W, Mn and Fe) vacancy-interstitial complexes ( T<sub>Ge</sub>-V<sub>nGe</sub>I<sub>T</sub>, for n = 1,2 and 3) in Ge. The projector augmented wave (PAW) pseudopotentials within the generalized gradient approximation (GGA) was used for all the calculations. The structural properties and formation energies of T<sub>Ge</sub>-V<sub>nGe</sub>I<sub>T</sub> for the neutral charge state were obtained. Our results show that under favourable energetic condition, vacancy-interstitial complex T<sub>Ge</sub>-V<sub>nGe</sub>I<sub>T</sub> will form with low formation energy. The formation energy show that the T<sub>Ge</sub>-V<sub>nGe</sub>I<sub>T</sub> is more energetically favourable for n = 1 and 2 than n = 3. The stability of the vacancy-interstitial complexes were obtained from their binding energies. For all T, the binding energies of the T<sub>Ge</sub>-V<sub>Ge</sub>I<sub>T</sub> are positive and stable. Except for the W and Mo, for the T<sub>Ge</sub>-V<sub>2Ge</sub>I<sub>T</sub> and T<sub>Ge</sub>-V<sub>3Ge</sub>I<sub>T</sub> the binding energies for T are negative and the defect complexes are likely to dissociate into smaller fragments.

Award

yes

Level

PhD

Supervisor

Walter E. Meyer wmeyer@up.ac.za Univeristy of Pretoria

Paper

Yes

Permission

Yes

Place

Location: Kramer Law building
Address: UCT Middle Campus Cape Town
Room:


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