SAIP2016

An ab initio density functional theory study of structural, electronic, magnetic and optical properties of Niobium diphosphide (NbP2 )

6 Jul 2016, 16:10

1h 50m

Kramer Law building

Board: G.377

Poster Presentation Track G - Theoretical and Computational Physics Poster Session (2)

Speaker

Mr Elkana Rugut (Elkana Rugut University of the Witwatersrand, Johannesburg.)

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

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>

One of the fascinating things about numerical simulations of properties of materials is that it helps predict and explore materials ranging from those whose properties have already been established experimentally to those that are yet to be explored. In this study, we report structural, electronic, magnetic and optical properties of Niobium diphosphide which have not been reported before. We confirm that NbP2 in the C 1 2/m 1 structure is energetically, mechanically and dynamically stable. It is a metal, but in contrast to Niobium chalcogenides it is not magnetic. Optical properties are explored at the Density Functional level of approximation as
well as at the GW and BSE approximations of many-body perturbation theory.

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

Daniel Joubert (daniel.joubert2@wits.ac.za), university of the witwatersrand.

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