4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=10&confId=86">The Proceedings of SAIP2016</a> published on 24 December 2017

Ab − initio study of transition metals impurities and stability of complexes in Ge.

5 Jul 2016, 16:10
1h 50m
Kramer Law building

Kramer Law building

UCT Middle Campus Cape Town
Board: A.009
Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster Session (1)

Speaker

Mr Emmanuel Igumbor (University of Pretoria)

Main supervisor (name and email)<br>and his / her institution

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

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

By means of density functional theory (DFT), we present ab-initio calculation of T(T: Cr, Mo, W, Mn and Fe) vacancy-interstitial complexes ( TGe-VnGeIT, 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 TGe-VnGeIT for the neutral charge state were obtained. Our results show that
under favourable energetic condition, vacancy-interstitial complex TGe-VnGeIT will form with low formation energy. The formation energy show that the TGe-VnGeIT 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 TGe-VGeIT are positive and stable. Except for the W and Mo, for the TGe-V2GeIT and TGe-V3GeIT the binding energies for T are negative and the defect complexes are likely to dissociate into smaller fragments.

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

PhD

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

Yes

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

Yes

Primary author

Mr Emmanuel Igumbor (University of Pretoria)

Co-author

Dr Walter Meyer (University of Pretoria)

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