We investigate defects and defect-related properties in functional materials. This comprises thermodynamics and electronic properties, defect-controlled ferroelectricity and magnetism.
Ab initio simulations can provide atomistic insights into ultrafast processes and materials stability, allow to distinguish the role of different factors on surface chemistry and catalytic activity, and facilitate a search for novel materials.
Our group is interested in materials related to emerging semiconductor nanostructures, post-CMOS nanoelectronic devices, spintronics, and neuromorphic computing.
Our approach integrates first-principles-based simulations with data analytics models aimed to predict material properties based on interpretable and physically meaningful descriptors.