Simulation of electron-energy-loss spectra including both diffraction and solid-state effects

Aberration-corrected scanning transmission electron microscopes yield probe-position-dependent electron-energy-loss spectra (EELS) that can potentially provide spatial mapping of the underlying electronic states. EELS calculations, however, typically describe excitations by a plane wave travelling in vacuum, neglecting diffraction and interference effects. Here we report the development and initial application of a methodology that combines a full electronic-structure calculation with beam propagation in a thin film. The simulations are based on PAW plane-wave calculations of the excitation spectrum of the material and Bloch wave simulations of the probe propagation.