First and second principles modelling of functional materials

Abstract:Atomistic modelling grounded in fundamental material knowledge offers a powerful pathway to understand and tailor specific properties but often demands large scale simulations. My current research focuses on uncovering and engineering the properties of ferroelectric and multiferroic materials through a combination of first-principles and second-principles approaches, with the goal of realizing novel or enhanced functionalities.

This talk will be presented in two parts. In the first part, I will
discuss first-principles modelling of structurally triggered
charge/orbital orderings, electronic ferroelectricity, and
non-relativistic spin splitting in antiferromagnetic materials. Building
on these insights—and by leveraging relevant phonon modes—I will propose
design strategies to engineer emergent and potentially useful properties
in these systems. In the second part, I will shift focus to machine
learning based atomistic modelling of perovskite materials, a powerful
tool for accessing large-scale behaviors that remain out of reach for
traditional first-principles methods. In particular, I will present our
recent results on BiFeO₃, a prototypical yet complex multiferroic material
that continues to pose substantial modelling challenges.