Abstract
Electron energy loss (EEL) spectroscopy carried out within a (scanning) transmission electron microscope can provide chemical and bonding information with atomic resolution. The information that lies within the spectrum can be difficult to extract, and often reference spectra are used to identify atomic bonding environments. First principles simulations are able to relate features in spectra to atomistic models and are particularly important in the interpretation of spectra where there are no appropriate bulk references, such as those from nanomaterials or interfaces. This paper reviews the recent developments in first principles simulations of EEL spectra and highlights the potential for advances in our understanding of materials.
Highlights
When a beam of electrons passes through the sample in a transmission electron microscope ((S)TEM), it can excite, amongst other things, phonons, plasmons or core-electrons within the material
Work combining EEL spectroscopy and an ab initio random structure searching (AIRSS) algorithm developed by Pickard and Needs [34, 50] on ZrO show the power of combining structure prediction and electron microscopy [51]
This review paper has highlighted the potential for impact for several recent advances in first principles simulations of EEL spectra
Summary
Original Content from Abstract this work may be used Electron energy loss (EEL) spectroscopy carried out within a (scanning) transmission electron under the terms of the Creative Commons microscope can provide chemical and bonding information with atomic resolution. Information that lies within the spectrum can be difficult to extract, and often reference spectra are. First principles simulations are able to relate maintain attribution to features in spectra to atomistic models and are important in the interpretation of the author(s) and the title of the work, journal spectra where there are no appropriate bulk references, such as those from nanomaterials or citation and DOI. This paper reviews the recent developments in first principles simulations of EEL spectra and highlights the potential for advances in our understanding of materials
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