We perform both classical and first principles calculations of the atomic and electronic structure of inorganic materials with the aim of linking structure to properties.
Current work focuses on defects in electronic or functional materials.
Various computational methodologies are used including molecular dynamics, pair potential schemes and density functional theory. The implementation of our models often requires extensive computation and we are regular users of the Cambridge High Performance Computing Facility and the National Supercomputing Resources at Manchester University. Optoelectronic materials Part of our research effort focuses on understanding the electronic properties of GaN and related alloys which are used in short-wavelength optoelectronic displays and lasers. The luminescent efficiency of these devices is strongly affected by doping and we are therefore using our computer models to investigate the effects of impurity incorporation into these materials and how this process is influenced by the presence of other defects such as vacancies and stacking faults. The unique properties of electroceramic materials are often exploited in device applications such as varistors, sensors and capacitors.