AtomDensityMap: Simulation-informed Point Defect Analysis

• Applicant: Dr. Chiara Panosetti
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Methods in Artificial Intelligence and Machine Learning ; Physical Chemistry of Solids and Surfaces, Material Characterisation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2026
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 575706221

AtomDensityMap aims to directly probe atomic-scale structures and charge distributions around individual point defects (PDs) in crystalline materials using momentum-resolved scanning transmission electron microscopy (4D-STEM). PDs critically influence the functional properties of materials but remain challenging to characterize due to limitations in resolution, phase retrieval sensitivity, and experimental stability. This project addresses these challenges by integrating 4D-STEM with innovative phase reconstruction and advanced atomistic simulations into a novel, simulation-informed phase retrieval approach.

• DFG Programme: Research Grants
• International Connection: Austria
• Co-Investigator: Dr. Dieter Weber
• Cooperation Partners: Dr. Daniel Knez; Dr. Aleksandar Matkovic