9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

First-Principles Calculations of the Structural, Electronic and Optical Properties of PdN and PdN2

12 Jul 2012, 17:30
2h
IT Building

IT Building

Poster Presentation Track G - Theoretical and Computational Physics Poster Session

Speaker

Mr MOHAMMED SULEIMAN (School of Physics, University of the Witwatersrand, Johannesburg, Sout Africa.)

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

Daniel P. Joubert,
daniel.joubert2@wits.ac.za,
School of Physics, University of the Witwatersrand.

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

Yes

Abstract content <br> &nbsp; (Max 300 words)

The atomic and electronic structures of PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume data for a set of reported and hypothetical structures. Obtained data was fitted to a third-order Birch-Murnaghan equation of state (EOS) so as to identify the energetically most stable phases and to determine their equilibrium structural parameters. Electronic properties were investigated by calculating the band-structure and the total and partial density of states (DOS). Some possible pressure-induced structural and electronic phase transitions were tested. To derive the frequency-dependent optical spectra (i.e. absorption coefficient, reflectivity, refractive index, and energy-loss), we carried out expensive GW0 calculations within the random-phase approximation (RPA) to the dielectric tensor. Obtained results were compared with previous studies.

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

PhD

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

Yes

Primary author

Mr MOHAMMED SULEIMAN (School of Physics, University of the Witwatersrand, Johannesburg, Sout Africa.)

Co-author

Prof. JOUBERT DANIEL (School of Physics, University of the Witwatersrand, Johannesburg, Sout Africa.)

Presentation Materials

Peer reviewing

Paper