7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Structural and Electronic Properties of Fe dopped Technetium Sulphide

10 Jul 2014, 14:40
D Les 104

D Les 104

Oral Presentation Track G - Theoretical and Computational Physics Theoretical


Mr Mahmud Abdulsalam (University of the Witwatersrand)

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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>

In this research Density Functional Theory is used to study the effect of Fe doping on the structural
and electronic properties of TcS$_2$ in the aP1 structure. The layered nature of the system requires the inclusion of
long range van der Waals dispersion forces to yield reasonable results, comparable to experiment. Substitutional doping of
Fe at the Tc sites. Fe doping can change the electronic structure of the system from semiconductor to metal.

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

Professor Daniel Joubert Daniel.Joubert2@wits.ac.za

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Primary author

Mr Mahmud Abdulsalam (University of the Witwatersrand)

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