12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone

Computational modelling study of PtAs<sub>2</sub> and PtAsS structures

13 Jul 2011, 17:00


Poster Presentation Track A - Condensed Matter Physics and Material Science Poster1


Ms Dinah Makgai (university of limpopo)


We have investigated the electronic, structural and optical properties of the PtAs< sub >< /sub>2 and PtAsS structures using the density functional theory in the framework of Vienna Ab initio Simulation Package (VASP) code within the generalized gradient approximations of Perdew, Burke and Erzenhof (GGA-PBE) . The total energy calculation of PtAs < sub >< /sub>2 and PtAsS have been computed and predict equilibrium lattice parameters that are in good agreement with the experiment. Elastic constants of these structures compare well with experimental measurements, both PtAs< sub >< /sub>2 and PtAsS gave positive independent elastic moduli, condition of mechanical stability. We found good correlation between heats of formation, elastic constants and phonon dispersion curves, all satisfying stability conditions. In particular the phonon dispersion display real frequencies along high symmetry direction of the Brillion zone.

Level (Hons, MSc, <br> &nbsp; PhD, other)? MSc
Consider for a student <br> &nbsp; award (Yes / No)? yes
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)? yes

Primary authors

Ms Dinah Makgai (university of limpopo) Dr Peter Ntoahae (Materials modeling centre)


Prof. Phuti Ngoepe (Materials modeling centre)

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