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Abstract content <br> (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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