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PreprintCC BY 4.0arXiv

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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Cite

BibTeXRIS
BibTeX
@misc{wu2026photoemission,
  title = {{Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation}},
  author = {Tyler Wu and Truman Idso and Siddharth Karkare and Tomás Arias},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2607.19551},
  eprint = {2607.19551},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2607.19551},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation
AU  - Tyler Wu
AU  - Truman Idso
AU  - Siddharth Karkare
AU  - Tomás Arias
PY  - 2026
DA  - 2026/09/02
PB  - arXiv
DO  - 10.48550/arxiv.2607.19551
UR  - https://arxiv.org/abs/2607.19551
AB  - 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.
ER  -