10.10.18 – Understanding and discovering materials in silico

“For his computer-based search for low-dimensional materials with novel electronic and transport properties. He has predicted a novel topological insulator phase in quasi-one-dimensional bismuth iodide, and a robust Weyl semimetal phase in molybdenum and tungsten diphosphides. Both predictions have been confirmed experimentally and created a field of intense research.”

Last decades have been marked by the discoveries of new paradigm-shifting classes of materials. The two notable examples are the two-dimensional materials that realize atomically thin crystals and the topological materials, which emerged following the rigorous topological classification of the electronic band structures. While there is no doubt two-dimensional and topological materials will find important technological applications, the progress in this direction depends critically on discovering new materials belonging to these classes. Oleg Yazyev and his laboratory tackle this challenge by performing computational, or in silico, materials discovery.

Early achievements are related to the structure and properties of disorder in graphene, the first two-dimensional material that keeps fascinating researchers. These predictions received full experimental confirmation. More recently, Yazyev’s laboratory has revealed a number of new topological insulators and semimetals by performing the high-throughput computational screening of known materials. Some of these candidate materials (topological insulator Bi₄I₄, Weyl semimetals MoP₂ and WP₂) has already been investigated experimentally by his collaborators confirming the predicted topological properties. The remaining predictions awaiting experimental confirmation have been made publically available via the open-science platform Materials Cloud developed by NCCR MARVEL.