Speaker
Abstract content <br> (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.
Apply to be<br> consider for a student <br> award (Yes / No)?
Yes
Level for award<br> (Hons, MSc, <br> PhD)?
PhD
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.
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Yes
