Efficient and versatile model for vibrational STEM-EELS

Abstract

We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination of molecular dynamics and elastic multislice calculations within a modified frozen phonon approximation. The key idea is thereby to use a so-called $\delta$-thermostat in the classical molecular dynamics simulation to generate frequency dependent configurations of the vibrating specimen's atomic structure. The method includes correlated motion of atoms and provides vibrational spectrum images at the cost comparable to standard frozen phonon calculations. We demonstrate good agreement of our method with simulations and experiments for a 15nm flake of hexagonal boron-nitride (hBN).

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Cited by in corpus (16)

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• The frequency-resolved frozen phonon multislice method and its application to vibrational EELS using parallel illumination
• $\text{ab initio}$ description of bonding for transmission electron microscopy
• Magnon diffuse scattering in scanning transmission electron microscopy
• Real-Space Visualization of Frequency-Dependent Anisotropy of Atomic Vibrations
• Dynamical theory of angle-resolved electron energy loss and gain spectroscopies of phonons and magnons in transmission electron microscopy including multiple scattering effects
• Bridging nano-optics and condensed matter formalisms in a unified description of inelastic scattering of relativistic electron beams
• Unveiling the impact of temperature on magnon diffuse scattering detection in the transmission electron microscope
• Simulations of angle- and spatially-resolved vibrational electron energy loss spectroscopy for a system with a planar defect
• Atomic-Scale Vibrational Mapping and Isotope Identification with Electron Beams
• Perspective on Atomic-Resolution Vibrational Electron Energy-Loss Spectroscopy
• Localized Phonon Densities of States at Grain Boundaries in Silicon
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Single-dislocation phonons: atomic-scale measurement and their thermal properties
• Mode-Dependent Phonon Relaxation in fcc Ni: Insights from Molecular Dynamics Simulations with Frozen-Trajectory Excitations