The frequency-resolved frozen phonon multislice method and its application to vibrational EELS using parallel illumination

Abstract

We explore the capabilities of the frequency-resolved frozen phonon multislice method introduced in Phys. Rev. Lett. 124, 025501 (2020) to model inelastic vibrational scattering in transmission electron microscopy. We review the method in detail and discuss advantages of using a so called hotspot thermostat instead of the $\delta$-thermostat used in our first report. We apply the method to simulate vibrational electron energy loss spectra of hexagonal boron nitride under plane wave illumination. Simulated spectroscopic information well represents the theoretical phonon bandstructure of the studied material, both in terms of energies as well as polarization vectors of individual phonon modes.

References in corpus (3)

• Colored-noise thermostats à la carte
• Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects
• Atomic-Scale Vibrational Mapping and Isotope Identification with Electron Beams

Cited by in corpus (8)

• Magnon diffuse scattering in scanning transmission electron microscopy
• Dynamical theory of angle-resolved electron energy loss and gain spectroscopies of phonons and magnons in transmission electron microscopy including multiple scattering effects
• Real-Space Visualization of Frequency-Dependent Anisotropy of Atomic Vibrations
• Simulations of angle- and spatially-resolved vibrational electron energy loss spectroscopy for a system with a planar defect
• Perspective on Atomic-Resolution Vibrational Electron Energy-Loss Spectroscopy
• Localized Phonon Densities of States at Grain Boundaries in Silicon
• 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