SAIP2010

Structural Phase Transitions and Pressure Dependent Electronic Structure of ZnO

Not scheduled

CSIR Convention Centre

Poster Track G - Theoretical and Computational Physics

Speaker

Mr Mahlaga Molepo (University of the Witwatersrand)

Description

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.