SAIP2015

Computational Modelling Studies of Platinum Telluride Minerals

30 Jun 2015, 11:10

20m

Oral Presentation Track A - Division for Physics of Condensed Matter and Materials DPCMM

Speaker

Mr Phatholo Selowa (University of Limpopo)

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

yes

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>

Besides being the important carriers of precious metals, telluride minerals are minor constituents in an ore deposits from a wide diversity of geological environments. In spite of the fact that these telluride minerals are of significant economic importance, not much has been done on their recovery. In this work density functional theory (DFT) method was employed to study the structural, energetic, electronic and mechanical properties of the PtTe₂ structure. In addition, the low Miller index {100}, {110} and {111} for PtTe₂ mineral were investigated. The calculated lattice constants of PtTe₂ structure are in a good agreement with the experimental data. The elastic properties satisfied all necessary conditions for mechanical stability. The surface {100} was found to be stable since it gave the lowest positive surface energy.

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

Prof. Phuti Ngoepe. phuti.Ngoepe@ul.ac.za

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

MSc

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

yes

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

No