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 study on non-oxide transparent conducting materials out in Physical Review Materials.
- We released High-throughput Phonon data for a large database of more than 1500 compounds
- New paper
on the influence on cation disorder replacing Zn by Cd in CZTS..
- 90 year old Pauling rules proven unreliable!
See our statistical analysis of these rules here.
- New review
on high-throughput computational search for transparent conducting materials out in npj computational materials.
- Are small polarons really detrimental to transparent conducting oxides?
In a paper published in Physical Review Materials, we demonstrate that small polarons transport can lead to high performance transparent conducting oxides because of their favorable optical properties.
- Our computational prediction of a new electride Sr3CrN3 confirmed experimentally!
The work has been just been published in Journal of the American Chemical Society and follows up on our computational study published last year.
- Our results of a high-throughput screening for ferromagnetic semiconductors out in npj computational materials
- We have just reported the fastest Li-ion diffusion ever measured in a solid (LiTi2(PS4)3 or LTPS).
Our study combining theory and experiments is out in Chem.