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Machine-learning enabled design of multiferroic optoelectronic materials

Project description

Exploring multiferroic material behaviour across scales

Multiferroic materials, which combine ferroelectric, magnetic and ferroelastic properties, hold great potential for ultra-efficient computing, advanced sensors and energy-efficient memory technologies. However, their design is challenging owing to the lack of scalable tools to simulate their complex behaviours across different scales. With the support of the Marie Skłodowska-Curie Actions programme, the Ferro-ML project will create a machine-learning-driven modelling framework that will bridge atomic-level interactions and device-scale performance. By integrating physics-based machine learning with first-principles calculations, the research will enable accurate treatment of long-range electrostatics, electronic excitations and ferroic switching dynamics. Expected outcomes include an open-source platform for multiferroic modelling, offering new insights into material properties and paving the way for next-generation energy-efficient devices.

Objective

This project will develop a machine-learning-enabled multiscale modelling framework to accelerate the discovery and design of multiferroic materials for next-generation optoelectronic devices. Multiferroics uniquely couple ferroelectric, magnetic, and ferroelastic orders, enabling ultra-low-power computing, multifunctional sensors, and energy-efficient memory technologies. Yet their rational design is hindered by the absence of scalable simulation tools that can capture coupled structural, electronic, and polarization responses across atomic to device length scales.

The fellowship will establish physics-informed machine learning approaches that integrate latent Ewald summation and Hamiltonian-based models with first-principles calculations. This will enable accurate treatment of long-range electrostatics, electronic excitations, and ferroic switching dynamics. The methodology progresses from (i) developing advanced ML–DFT workflows, (ii) investigating domain wall dynamics, defect interactions, and their impact on local electronic structures, to (iii) scaling up to device-level simulations of charge transport and switching under realistic operating conditions. Iterative validation with experimental collaborators in spectroscopy and microscopy will ensure predictive accuracy and technological relevance.

The expected outcomes include a validated, transferable open-source platform for modelling multiferroics, new insights into structure–property–function relationships at ferroic interfaces, and design principles for energy-efficient devices. By bridging artificial intelligence, quantum simulations, and device modelling, the project contributes to the Horizon Europe objectives of advancing digital and sustainable technologies, while enhancing the researcher’s independence and career prospects at the intersection of physics, materials science, and AI.

Fields of science (EuroSciVoc)

Keywords

Programme(s)

Topic(s)

Funding Scheme

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

(opens in new window) HORIZON-MSCA-2025-PF

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Coordinator

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
Net EU contribution
€ 276 187,92
Address
SOUTH KENSINGTON CAMPUS EXHIBITION ROAD
SW7 2AZ London
United Kingdom
Region
London Inner London — West Westminster
Activity type
Higher or Secondary Education Establishments
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Total cost
No data