Materials
Materials Theory and Modeling
About
The Materials Theory and Modeling group advances application-specific materials design, extending materials discovery and design beyond the bulk. We develop predictive, disorder-aware models of surfaces, thin films, and interfaces.
Research focus
As devices continue to shrink and sustainability becomes an increasingly important factor, designing materials that perform at the nanoscale and under industrial conditions is a timely challenge to which theoretical materials physics contributes decisively. Atomic‑scale modeling can enable rapid screening and optimization to complement and guide experiment. In real devices, performance is governed by surfaces, disorder, interfaces, nanoscale defects, and by how materials evolve during device operation.
The Materials Theory and Modeling group’s research extends materials design beyond bulk materials, aiming to develop predictive, disorder‑aware models of surfaces, thin films and interfaces, coupled to relevant operating conditions. Our approach connects atomic‑scale mechanisms to device‑level performance, providing actionable guidance for materials selection and process design. This enables the identification of novel candidate materials, as well as breakdown and performance-limiting mechanisms in current materials.
The need for sustainable and high-performing materials is ever increasing. Materials design plays a pivotal role in this transition, as future technologies cannot be realized without efficient materials. Using computational materials modeling, we study the smallest building blocks making up these next-generation technologies. Our atomic scale insights enable novel candidate materials, and breakdown/performance limiting mechanisms in current materials to be identified.
The Materials Theory and Modeling group uses cutting-edge materials modeling techniques to study materials properties from bulk to interfaces. Our research interests are focused on the atomic-scale understanding of charge-trapping, defect and interface-induced materials properties and mechanisms, which we investigate in applications ranging from energy to lithography using standard and in-house-developed approaches. Our group mainly uses density functional theory and molecular dynamics-based techniques, which are firmly based in the Ångström and nanometer regime. We also expand into larger materials modeling scales, embracing multi-scale modeling and machine learning. This allows a computational materials design framework to be used in our aim to understand and design materials from the atomic scale for next-generation technologies.
The group collaborates with the Contact Dynamics, Materials and Surface Science for EUV Lithography, Light-Matter Interactions, High-harmonic Generation and EUV Science, and EUV Plasma Processes groups at ARCNL, as well as groups at Leiden University, AMOLF, UvA, University of Twente, and Maastricht University. Additionally, the group has a number of international collaborations with researchers at Imperial College London, University of Surrey, University of Cambridge, Queen Mary University of London (United Kingdom), Instituto de Ciencia y Tecnología del Carbono (Spain), and University of Wollongong (Australia).
Group members
Emilia Olsson leads the Materials Theory & Modeling group at ARCNL, and is also an Associate Professor at the Institute for Theoretical Physics (ITFA) at the University of Amsterdam. Her primary research interest is in atomic-scale materials design, using complementary computational modeling techniques in close collaboration with experiment.
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