SAIP2016

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

5 Jul 2016, 16:10

1h 50m

Kramer Law building

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)

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

PhD

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 ( T_Ge-V_nGeI_T, 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_Ge-V_nGeI_T for the neutral charge state were obtained. Our results show that
under favourable energetic condition, vacancy-interstitial complex T_Ge-V_nGeI_T will form with low formation energy. The formation energy show that the T_Ge-V_nGeI_T 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_Ge-V_GeI_T are positive and stable. Except for the W and Mo, for the T_Ge-V_2GeI_T and T_Ge-V_3GeI_T the binding energies for T are negative and the defect complexes are likely to dissociate into smaller fragments.

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

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

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

Yes

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

Yes

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

yes