Calculation and Analysis of Inelastic Scattering Properties of Crystal Materials

Abstract

This work presents an attempt to calculate inelastic scattering properties: differential cross section (dCS), energy loss probability function (ELPF), and inelastic mean free path (IMFP), based on the energy- and momentum-dependent energy loss functions (ELFs) derived from the first-principles calculations for six materials: aluminum (Al), silicon (Si), copper (Cu), silver (Ag), gold (Au), and titanium nitride (TiN). The dCS and ELPF results illuminate detailed differences in energy loss across various materials and energy levels, showcasing the intricate nature of inelastic scattering. The IMFP results follow the same trend as the experimental and computational reference data in the high-energy band, with close values. The three inelastic scattering properties are affected by the ELF features, including the location of the peaks (ridges), the gradient in the direction of momentum, and the shift of the ridges. On this basis, this work also attempts to analyze the correlation between the calculated inelastic scattering properties and the secondary electron yield (SEY) and seeks to qualitatively analyze the differences in the secondary electron (SE) emission properties of various materials.