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.
- We just published a new paper on thermodynamic stability of double perovskite materials
- Largest database of computed transport properties released!
Our database is linked to a Scientific Data paper. We report on Seebeck, effective mass, electrical thermal conductivities, … for more than 30,000 materials.
- Our paper on pycdt, our open source defect generation/analysis code, is out!
- We just published a paper on the statistics of coordination environment in oxides
Ever wondered if Si4+ can be anything else than tetrahedral? Or what are the possible coordination environments for Zn2+?
Our paper published in Chemistry of Materials answers those questions and reports on the first statistically robust study of coordination environment in oxides.
- We released High-throughput Phonon data for a large database of more than 1500 compounds
- Surprising low thermal conductivity in the Mg3Sb2 thermoelectric material explained
Read about our combined theory-experiment study with Prof. Zevalkink published recently in Joule.
- Our study on cation ordering in the CZTS photovoltaic material is out
Cation disorder has been pointed out as one of the reason for the limited efficiency of CZTS. Our ab initio study provides insight into this important phenomena.
- More than 60 new electrides identified through high-throughput screening
Electrides are uncommon materials often simply described as showing an electron acting as an anion. Electrides have applications in catalysis and transparent conducting materials. Only a handful electrides have been identified so far. Our work used computational screening to discover more than 60 new potential electrides among 30,000 known materials. Among these new electrides, we identify the first transition metal containing electrides Sr3CrN3 and Ba3CrN3.