First-Principles Raman Simulations of Layered Battery Cathode Materials

by Sebastian Leser (PSI/EPFL)

Wednesday 4 Feb 2026, 15:00 → 16:00 Europe/Zurich

OVGA/200

Raman spectroscopy is an important non-destructive characterization technique used to investigate battery cathode materials, giving insights into the structural changes upon battery cycling. However, data analysis can be non-trivial. Simulations can thus help understand and interpret spectroscopic data. In this study, the Raman spectra of LiCoO2 and Na0.67MnO2 were simulated using the AiiDA Vibroscopy workflow with different DFT+U+V Hubbard corrections. The influence of different U and V parameters was examined. The computed spectra reproduce the main Raman features observed experimentally, enabling the assignment of Raman-active modes and analysis of their atomic displacement patterns. Furthermore, AiiDAlab was used to visualize and validate certain Raman peaks attributed in the literature. These results highlight the usefulness of DFT+U simulations for understanding Raman spectra and supporting experimental characterization of layered cathode materials.