Jonathan is a theory researcher with experience of using first-principles modelling techniques such as density-functional theory (DFT) to study a wide range of materials.
His main interest is in the theory and applications of lattice dynamics for materials modelling - understanding and controlling the interplay between structural dynamics in the solid state and the physical properties that make materials useful for their chosen applications.
Lattice dynamics underpin a wide range of physical phenomena, including how material properties change with temperature (e.g. due to thermal expansion), the driving forces for temperature-induced phase transitions in inorganic and molecular solids, and the vibrational spectra (e.g. IR, Raman) we routinely measure to characterise our samples.
The ability to include structural dynamics in theoretical models will allow materials modellers to do more accurate calculations and to predict and explain a wider range of properties. This is particularly important in theory-led materials design and optimisation, which are becoming increasingly feasible in an age of efficient software and powerful computers.
Jonathan's research aims to use lattice dynamics modelling to address contemporary challenges such as developing efficient thermoelectrics for recovering waste heat as electricity. It also aims to make the methodology more generaly accessible, by benchmarking calculations quantitatively against experimental data and developing open-source software tools for other researchers to use.