Materials by design

We are active in the atomic-scale theory and modeling of the properties of materials, using first-principles techniques based on density functional theory.
Our primary interests are to reveal materials properties at the atomic scale, elucidate their miscroscopic origin and exploit the acquired knowledge to realize the rational design of bulk compounds and artificial nanostructures with optimized functional properties for applications in Electronics, Spintronics, Oxitronics and Energy.
Our activity is centered on various phenomena (dielectric screening, ferroelectricity, piezoelectricity, magnetism, multiferroism, thermoelectricity, structural phase transitions) in different classes of compounds (oxides, chlorites, fluorites, semiconductors, intermetallics, polymers).
A special emphasis is placed on the emergence of new exotic phenomena at the interfaces in nanostructures (hybrid improper ferroelectricity, multiferroism, two-dimensional electron gas, unusual dielectric screening, tunneling).

- CESAM Research UnitUniversity of Liège
- European Multifunctional Materials Institute (EMMI
- Wallonia Network for Nanotechnologies (NanoWal), 
Psi-k network
ABINIT software project