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Photoemission from Semi-Infinite Crystals: An \emph{Ab Initio} Scattering-State Approach
arXiv Physics
CC BY
이 매체는 공공·자유 라이선스로 본문을 직접 표시합니다.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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