Modelling the properties of electron and hole polarons in materials

The strong coupling between electrons and phonons in some materials leads to the formation of small polarons (quasiparticles comprised of a localised electron and an associated polarisation field). Predicting the properties of polarons is an important fundamental problem as well as being relevant for technologically important phenomena such as magnetism, photoconductivity, dielectric response and reactivity.

In this project you will employ first principles methods recently developed in our group to predict the formation and properties in a range of previously unexplored materials including oxides, nitrides and perovskites. These predictions will be tested in close collaboration with experimental collaborators.