SAIP2016

Computational modelling of sulphides mineral (FeS₂)

7 Jul 2016, 11:50

20m

LT1 (Kramer Law building)

Oral Presentation Track A - Division for Physics of Condensed Matter and Materials Division for Physics of Condensed Matter and Materials (1)

Speaker

Dr Thabo Letsoalo (University of Limpopo)

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

No

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)?

No

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

N/A

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

Prof Phuti Ngoepe
Phuti.Ngoepe@ul.ac.za
University of Limpopo

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>

Sulphides minerals are important group of minerals. They are found in nature and are of significant industrial and economic importance. They are the main source of various precious metals such as iron, cobalt, nickel and lead. Density functional based Tight Binding (DFTB+) method was used to investigate the electronic and structural properties of pyrite. DFTB+ molecular dynamics simulation was used to study the large structures of FeS₂ at high temperatures. The density of states (DOS) showed a decreased band gap at high temperatures. However alloyed FeS₂ with oxygen produced an increased band gap. The electronic and structural properties such as lattice parameters, bulk modulus and elastic constants of FeS₂ are in good agreement with previously studied theoretical and experimental results.