27 September 2010 to 1 October 2010
CSIR Convention Centre
Africa/Johannesburg timezone

Structural Phase Transitions and Pressure Dependent Electronic Structure of ZnO

Not scheduled
CSIR Convention Centre

CSIR Convention Centre

CSIR, Pretoria
Poster Track G - Theoretical and Computational Physics


Mr Mahlaga Molepo (University of the Witwatersrand)


Groundstate and hybrid density functional calculations are used to examine the structural and electronic properties of ZnO under high pressure. The generalized gradient approximation is employed to examine the ground state structural properties while the B3LYP hybrid functional is used for the electronic properties. In agreement with previous studies, it is found that ZnO transforms from the wurtzite structure to the CsCl structure, with the rocksalt structure as the intermediate phase. Emphasis is laid on the behavior of the band-gap with increasing pressure.

Primary author

Mr Mahlaga Molepo (University of the Witwatersrand)


Prof. Daniel Joubert (University of the Witwatersrand)

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