Cluster expansion and hybrid density functional theory to inform cathode material development

Kit is a member of the Faraday Institution-funded CATMAT project. His project centres on the computational design of new, high power and high energy density lithium-ion battery cathode materials, composed of earth-abundant and non-toxic elements. The work will employ first-principles calculations using hybrid-exchange density functional theory to examine the structural and electronic properties of transition metal oxides of interest as prospective battery cathode materials. Structures generated will be used to train cluster-expansions to sample configurational space and subsequently perform Monte-Carlo simulations to predict properties of interest. Kit’s work will be conducted in close collaboration with colleagues in the CATMAT project undertaking experimental work, in order to gain deeper insight into the materials properties.