Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908475518353408 |
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| author | Ryoo, Ji Hoon Park, Cheol-Hwan |
| author_facet | Ryoo, Ji Hoon Park, Cheol-Hwan |
| contents | We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the Lippmann-Schwinger equation, naturally incorporating the boundary condition that the final photoelectron state must satisfy. The calculated results are in good agreement with the measured photon-energy- and polarization-dependence of the angle-resolved photoemission spectroscopy (ARPES) of graphene, the photon-energy-dependent evolution of the so-called dark corridor arising from the pseudospin, and WSe\textsubscript{2}, the circular dichroism reflecting the hidden orbital polarization. Our study opens doors to do-it-yourself simulations of ARPES with standard density-functional-theory packages, of crucial importance in the era of ``quantum materials,'' whose key experimental tool is ARPES. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_00683 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles Ryoo, Ji Hoon Park, Cheol-Hwan Materials Science We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the Lippmann-Schwinger equation, naturally incorporating the boundary condition that the final photoelectron state must satisfy. The calculated results are in good agreement with the measured photon-energy- and polarization-dependence of the angle-resolved photoemission spectroscopy (ARPES) of graphene, the photon-energy-dependent evolution of the so-called dark corridor arising from the pseudospin, and WSe\textsubscript{2}, the circular dichroism reflecting the hidden orbital polarization. Our study opens doors to do-it-yourself simulations of ARPES with standard density-functional-theory packages, of crucial importance in the era of ``quantum materials,'' whose key experimental tool is ARPES. |
| title | Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.00683 |