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My research focuses on first principles crystal structure prediction using a method known as Ab-Initio Random Structure Searching (AIRSS). AIRSS is a powerful and flexible technique that uses density functional theory to predict the thermodynamically stable phases of materials, as well as their low-lying structural defects.
I have been further developing the AIRSS method for application to low-dimensional systems, with particular focus on nanoribbons and encapsulated nanowires. I also use AIRSS to predict the structures and abundances of point defects at finite temperature.