Realistic Simulation of Valence-band Photoemission Spectra by using First-principles Calculations on the Basis of FLAPW Method
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 ∼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 CuAlO2. The experimental spectra were satisfactorily reproduced, demonstrating the potential applications of our method to HX-PES spectra of many compounds.
Versions
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BibTeX
@misc{hamada2026realistic,
title = {{Realistic Simulation of Valence-band Photoemission Spectra by using First-principles Calculations on the Basis of FLAPW Method}},
author = {Noriaki Hamada and Satoshi Nakamura and Kenta Takahashi and Mario Okawa and Tomohiko Saitoh},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.15602},
eprint = {2610.15602},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.15602},
}
RIS
TY - UNPB
TI - Realistic Simulation of Valence-band Photoemission Spectra by using First-principles Calculations on the Basis of FLAPW Method
AU - Noriaki Hamada
AU - Satoshi Nakamura
AU - Kenta Takahashi
AU - Mario Okawa
AU - Tomohiko Saitoh
PY - 2026
DA - 2026/10/11
PB - arXiv
DO - 10.48550/arxiv.2610.15602
UR - https://arxiv.org/abs/2610.15602
AB - 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 ∼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.
ER -