The Pawsey Supercomputing Centre

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Computational x-ray absorption spectroscopy for materials science

This project will use theoretical methods such as density functional theory to calculate the response of materials to soft x-rays. The goal is to generate computational spectra to compare with experimental spectra derived from x-ray absorption (NEXAFS) and photoemission (XPS) experiments carried out locally and at the Australian Synchrotron. Deep insight into the electronic and structural properties can be gained by investigating the origin of features that appear in the experimental spectra. Target materials of interest include semiconductor surfaces (e.g. diamond and silicon), 2D materials (graphene, phospherene) and hybrid organic-inorganic interfaces. The project will also contribute to development of the underlying theoretical methods.

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