Bastien Grosso

Dr. Bastien Grosso is awarded the IBM Research Forschungspreis 2022 for the computational characterization of new perovskite-based structural phases of bismuth ferrite induced by novel electrostatic engineering.

Through extensive density functional calculations, he unveiled a rich phase space and searched for structures through a new machine learning protocol based on normal-mode-driven structure generation.

The thesis is characterized by a unique leverage of existing and newly developed computational approaches devoted to the identification of new phases with interesting properties, a search which delivered new materials that have, in parts, already been confirmed in experiments of collaborators.