Dynamical Ferroelectricity from First Principles

• Applicant: Professor Dr. Fabio Caruso
• Subject Area: Theoretical Condensed Matter Physics
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 562360571

Light-matter interactions under strong-field conditions can influence profoundly the crystal structure of solids, introducing properties absent at equilibrium, or disclosing hidden phases that cannot be accessed thermally. The project DynamiX aims to develop predictive atomistic models of dynamical structural control by pursuing the advancements of novel computational and theoretical frameworks for light-induced structural dynamics. DynamiX will specifically focus on dynamical control of the ferroelectric polarization -- an experimentally well-characterized phenomenon, which still offers several uncharted challenges for theoretical and methodological developments. In this project, I intend to employ ab-initio electronic-structure simulations to investigate different routes to achieve all-optical control of (i) crystal structure, (ii) symmetry breaking, and (iii) polarization reversal in a selection of ferroelectrics. My strategy involves the development and application of advanced ab-initio methods to model structural changes, symmetry breaking, and the emergence of light-induced phases in solids arising from strong light-matter coupling. This project further intends to develop an open-source code for ab-initio simulations of light-induced structural control across novel materials families. The methodologies developed in this project will further open several opportunities to explore properties on demand beyond the domain of dynamical ferroelectricity, such as,topological and magnetic phase transitions. By addressing these objectives, DynamiX will advance the capabilities of ab-initio methods in the domain of ultrafast phenomena, offering novel routes to predictively identify light-induced phase transitions.

• DFG Programme: Research Grants