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.

在（扫描）透射电子显微镜内进行的电子能量损失（EEL）光谱可以提供具有原子分辨率的化学和键合信息。光谱中的信息可能难以提取，通常参考光谱用于识别原子键合环境。第一性原理模拟能够将光谱中的特征与原子模型相关联，并且在解释没有适当体积参考的光谱中特别重要，例如来自纳米材料或界面的光谱。本文回顾了 EEL 光谱第一原理模拟的最新进展，并强调了我们对材料理解的进步潜力。