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
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.
- Very large mobility and transparency predicted in Boron Phosphide, a new transparent conducting material
Our work is out in Physical Review Materials.
- 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 study on defects in the p-type transparent oxide Ba2BiTaO6 is out
- 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.
- New paper on high accuracy vibrational (phonon) properties from machine learning interatomic potentials
- The technical paper on our automatic local environment detection algorithm ChemEnv is out
- New paper