9-13 July 2012
Africa/Johannesburg timezone
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First-Principles Calculations of the Structural, Electronic and Optical Properties of PdN and PdN2

Presented by Mr. MOHAMMED SULEIMAN on 12 Jul 2012 from 17:30 to 19:30
Type: Poster Presentation
Session: Poster Session
Track: Track G - Theoretical and Computational Physics

Abstract

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.

Award

Yes

Level

PhD

Supervisor

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

Paper

Yes

Place

Location: IT Building
Room:


Primary authors

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Co-authors

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