{
  "abstract": "In order to reproduce experimental photoemission spectroscopy (PES) data by using band structure calculations with linearized augmented-plane-wave method, we developed a new method to calculate the atomic-subshell photoelectron differential cross section (PE-DCS) of the valence band. PE-DCS was calculated to be the sum of the products of the partial density of states (PDOS) and the photoionization differential cross section (PI-DCS) of each atomic subshell. To construct an appropriate PDOS beyond the conventional muffin-tin sphere (MTS) PDOS, we proposed a ``nearly-neutral atomic sphere\", which can be defined as a natural extension of MTS. Although the calculational method for atomic-subshell PI-DCS was the standard Hartree-Fock-Slater method, we developed a new computer code in order to deal with the unoccupied electron shells in the ground state of isolated atoms up to $\\sim$10 keV. Details of the PE-DCS calculations were examined by using two simple examples of Na metal and NaCl, and then, the method was applied to hard x-ray PES (HX-PES) data of CuAlO$_2$. The experimental spectra were satisfactorily reproduced, demonstrating the potential applications of our method to HX-PES spectra of many compounds.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Journal of the Physical Society of Japan 93, 054709 (2024)",
  "arxiv": "2610.15602",
  "author_total": 5,
  "authors": [
    {
      "name": "Noriaki Hamada"
    },
    {
      "name": "Satoshi Nakamura"
    },
    {
      "name": "Kenta Takahashi"
    },
    {
      "name": "Mario Okawa"
    },
    {
      "name": "Tomohiko Saitoh"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3p71csfhgjay1.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.15602",
  "fulltext_url": null,
  "id": "3p71csfhgjay1",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.15602",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cond-mat.str-el"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2610.15602",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-11",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/3p71csfhgjay1.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:06Z",
      "native_id": "2610.15602",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.15602"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Realistic Simulation of Valence-band Photoemission Spectra by using First-principles Calculations on the Basis of FLAPW Method",
  "title_text": "Realistic Simulation of Valence-band Photoemission Spectra by using First-principles Calculations on the Basis of FLAPW Method",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:06Z",
  "url": "https://research.draconitic.com/paper/3p71csfhgjay1",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.7566/jpsj.93.054709",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}