Research Images As Art 2014/15 Gallery

Electronic density in a ZnO/GaN sodalite framework

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Dr John Buckeridge, Chemistry

Calculated conduction band electron density (orange isosurface) of a sodalite crystal array, consisting of alternating ZnO and GaN cages, indicating increased electron density within the ZnO-cage voids (Zn, O, Ga, N atoms represented by silver, red, light blue, green spheres). The calculation was performed using hybrid density functional theory with a plane-wave basis (Farrow et al., Phys. Chem. Chem. Phys. 16, 21098-21105 (2014)).


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