The frequency resolved frozen phonon method for vibrational STEM-EELS

Vibrational STEM-EELS Simulations with the FRFPMS Method: Applications and Advances

“…In this contribution, we follow up on our previous year's contribution [11] and consider simulations for a planar defect [12], which corroborate experimental findings of nano-scale variations in vibrational STEM-EELS near defects [13], both with atomic-size beams, but also with a nano-size beam. Furthermore, we consider some methodological advances: the improvements in spectra and momentumresolved EELS when switching the interatomic potential to a Machine Learned GAP potential [14] and the influence of tuning the parameters of the Generalized Langevin Equation thermostat in the Molecular Dynamics simulation used to generate the frequency-dependent sets of snapshots [15].…”