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arXiv · 2607.19551

Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation

Tyler Wu·Truman Idso·Siddharth Karkare·Tomás Arias
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Abstract

Photoemission is an escape problem, yet first-principles calculations usually trap the electron in a periodic box. We present a parameter-free \emph{ab initio} framework that removes this artificial boundary by constructing open scattering states for semi-infinite crystal-vacuum interfaces from Wannier Hamiltonians and Green-function embedding. The method gives continuum-normalized time-reversed LEED final states with microscopic quasiparticle attenuation. For Ag(111), it predicts absolute quantum efficiency, vectorial photoemission, and mean transverse energy on the experimental scale.

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Tyler Wu, Truman Idso, Siddharth Karkare, Tomás Arias. 2026-07-21. Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation. https://arxiv.org/abs/2607.19551

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