随着半导体工业的迅猛发展，对于材料表面的量化分析以及原子量级的定量表征已成为微束分析领域中日益迫切的目标。为了对固体材料进行高精度的表征，不仅需要精密的实验，还需要建立合理的理论模型。在本项目中提出了建立基于第一性原理电子与固体相互作用的蒙特卡洛模型的研究方法。由第一性原理以及基于格林函数的GW方法计算得到动量依赖的能量损失函数，进而得到动量转移和能量损失依赖的微分非弹性散射截面用以描述电子固体相互作用中的非弹性散射过程。新模型将大大改进目前的电子固体相互作用蒙特卡洛模型，对于推进电子能谱的理论模拟研究以及电子能谱在定量分析中的应用有着重要意义。基于最新的模型，我们将结合电子能量损失谱、X射线光电子能谱、(e, 2e)谱以及二次电子自旋极化谱的实验结果研究包括纳米结构的定量表征（基于电子能量损失谱和X射线光电子能谱）、二次电子产生机制以及二次电子自旋极化的物理机制等关键问题。

With the rapid development of the semiconductor industry, it becomes an urgent target to improve the quantitative surface analysis and the atoms-scale characterization in microbeam analysis field. In order to do high precision characterization, not only precise experiments are needed, a reasonable theory model is also needed. In this project, we put forward a Monte Carlo modeling of electron-solid interaction based on the first-principles. Momentum-dependent energy loss function can be obtained by first principle calculation and GW approach (based on Green's function), the momentum-transfer and energy-loss-dependent inelastic differential cross-section can be therefore calculated for describing inelastic scattering process in electron-solid interaction. The new model will greatly improve the current Monte Carlo model of electron-solid interaction, and is meaningful for improving the theoretical simulation of electron spectroscopy and its application on quantitative analysis. Based on this new model, a series of key subjects, such as quantitative analysis of nano-structure (based on electron energy loss spectroscopy and X-ray photoelectron spectroscopy), mechanism of secondary generation and spin-polarization of secondary electrons, would be researched in combination with experiment results including electron energy loss spectroscopy (EELS), X-ray photoelectron spectroscopy (XPS), (e, 2e) spectroscopy and spin-polarization spectra of secondary electrons.