Presentation Information
[2P46]Establishment of a theoretical analysis method for photoelectron intensity under periodic boundary conditions
*kaori niki1, Ouki Watanabe1, Shunji Kamada1, Kei Takahashi2 (1. Graduate School of Science and Engineering, Chiba University, 2. The Institute of Behavioral Science)
Recent detector advances enable photoelectron momentum microscopy (PMM) to visualize 3D band structures with higher accuracy than traditional ARPES. This allows rapid measurements across various materials, including organic semiconductors and topological insulators like Bi2Se3. To interpret PMM data, we developed methods that include photoelectron scattering using multiple scattering theory. While earlier models used finite clusters and ignored surface periodicity, we now apply first-principles calculations based on density functional theory (DFT), considering both initial and final states with periodicity. We calculate photoelectron intensities for Al(111) and Bi2Se3 and compare them with conventional models. Our approach more accurately reproduces experimental results, emphasizing the significance of surface periodicity and final-state scattering in understanding surface electronic structures.