Our group uses ab initio computations to study, understand and design new materials. We are especially active in high-throughput computational approaches where properties for thousands of materials are automatically computed to search for new advanced materials. We apply these techniques in many technologically relevant fields from energy storage (e.g., Li-ion batteries) to opto-electronic materials (e.g., transparent conducting oxides). We are part of the Institute of Condensed Matter and Nanosciences at the Université catholique de Louvain in Belgium.
- New paper
Our work on quadrupolar effects in electron-phonon derived quantities just got published in Physical Review Letters!
The letter is published with a more technical accompanying Physical Review B paper.
- We have a new paper out
reporting on a high-throughput search for “gapped metals” as thermoelectric materials.
- Read our opinion piece on machine learning in materials science and chemistry
- New joint experiment-theory paper
on the structural reorganization leading to high catalytic activity towards OER in SrIrO3 published in Science Advances.
- New paper in Science Advances explaining the high performance of the Yb14(Mg,Mn)Sb11 high temperature thermoelectric
- 90 year old Pauling rules proven unreliable!
See our statistical analysis of these rules here.
- Study on
amorphous-like heat conduction in Yb14(Mn,Mg)Sb11 through diffusion channel out in Materials Today Physics.
- Our study on defects in the p-type transparent oxide Ba2BiTaO6 is out
- Joint theory/experiment paper on defects in pyrochlore out in APL materials
- An ab initio view on the link between efficiency and disorder in CZTS solar absorbers.
Check our Energy and Environmental Science paper.
- New class of ferroelectric materials found through high-throughput computing.
See our latest paper in PNAS.
- New paper