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

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.

To be submitted to Physical Review Letters