First-principle tight-binding approach to angle-resolved photoemission spectroscopy simulations: importance of light-matter gauge and ubiquitous interference effects
arxiv(2024)
摘要
Angle-resolved photoemission spectroscopy (ARPES) is one of the most powerful
techniques to study the electronic structure of materials. To go beyond the
paradigm of band mapping and extract aspects of the Bloch wave-functions, the
intricate interplay of experimental geometry, crystal structure, and photon
polarization needs to be understood. In this work we discuss several model
approaches to computing ARPES signals in a unified fashion. While we represent
the Bloch wave-functions by first-principle Wannier functions, we introduce
different approximations to the final states and discuss the implications for
the predictive power. We also introduce various light-matter gauges and explain
the role of the inevitable breaking of gauge invariance.Finally, we benchmark
the different models for the two-dimensional semiconductor WSe_2, known for
its strong Berry curvature, orbital angular momentum (OAM), and nontrivial
orbital texture. The models are compared based on their ability to simulate
photoemission intensity and interpret circular dichroism in ARPES (CD-ARPES).
We show that interference effects are crucial to understanding the circular
dichroism, and explain their photon-energy dependence. Our in-depth analysis
provides insights into the advantages and limitations of various model
approaches in clarifying the complex interplay between experimental observables
and underlying orbital texture in materials.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要