Project Level: Honours, Masters, PhD, Winter/Summer

Some molecules are magnetic. Others are not. Spin-crossover molecules are unusual because they can be switched between magnetic (high-spin) and non-magnetic (more generally, low-spin) states by temperature, pressure, chemical environment, or irradiation by light. Furthermore, materials containing spin-crossover molecules can display phase transitions between states with different spatial patterns of molecules with high- and low-spin that have similarities to emergent states with magnetic, orbital and charge ordering, such as antiferromagnetism.

The fundamental question you will investigate is: why does this happen? This will require the application of state-of-the-art computational methodologies to describe the quantum behavior of the electrons in these materials. Importantly, the electrons interact strongly with one another in these systems. This means that the behaviors are collective and the standard approaches to chemistry, where we treat each electron independently, fail miserably. Instead you will use supercomputers to model the collective physics.

Project members

Professor Ben Powell

School of Mathematics and Physics