Our group performs simulations of surfaces and interfaces of materials using first-principles electronic structure calculations.
We rely every day on tools built on science and technology: semiconductor devices that control computers and mobile phones, and energy-related devices such as the rechargeable batteries and fuel cells that power them. Making these tools perform better and last longer requires an understanding rooted in materials science.
These devices are built from combinations of many materials, and in most cases it is the surface of a material, or the interface between two different materials, that gives rise to their function. The properties of a device are determined by the complex physics that atoms and electrons produce at surfaces and interfaces, where the symmetry of the crystal is broken.
Some of the phenomena that occur at surfaces and interfaces work in favour of a device, such as catalysis and the formation of protective films; others work against it, such as corrosion and surface poisoning. Observing these microscopic processes directly is far from easy, so designing and developing better devices calls for research grounded in reliable microscopic theory. This is why our group develops and applies its own simulation methods, based on first-principles electronic structure calculations, to explain theoretically what happens at the surfaces and interfaces of materials.
For undergraduate and graduate students
The surface and interface phenomena we study demand a broad knowledge that spans several fields: quantum mechanics, thermodynamics and statistical mechanics, and electromagnetism as taught in the department, together with surface physics and electrochemistry. If you would like to put what you have learned to work in materials science, please get in touch.