dr. Abram van der Geest: Predicting new materials, surfaces, and interfaces with computational methods
|When:||Mo 26-05-2014 11:00 - 12:00|
Density functional theory (DFT) has become a powerful tool in the field of condensed matter physics and physical chemistry. However, the capability of DFT and other computational tools to predict the existence of new crystals, surface structures, and interfaces is lagging behind the need for computational methods to reduce the time and cost of experimental materials development. Here, the evolutionary search and high-throughput methods of materials discovery are discussed in the context of metal-boride binary crystals and metal interfaces. Particularly, the prediction of superconducting FeB4 and high pressure CaB6 will be detailed.