Simulation of electronic and optical properties of materials for energy efficient devices

Both projects are concerned with modelling the effects that manipulating the structure of materials can have on the properties of technologically useful materials. The first project concerns the calculation of EELS spectra of bismuth ferrite (BFO), lanthanum strontium manganate (LSMO) and doped BFO in different strain regimes to model a thin-film interface.

These; calculations were; performed using density functional theory (DFT) as implemented within the plane wave pseudopotential code CASTER It was found that chemical doping had a large effect on the spectra, whereas applied strain had a minimal effect on the spectra. The second project concerned the change in optical properties of an organometallic complex for OLED manufacture with a change of functionalisation of a ligand.