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Core electron binding energies in solids from periodic all-electron Δ-self-consistent-field calculations
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Kahk, J. Matthias, Michelitsch, Georg S., Maurer, Reinhard J., Reuter, Karsten and Lischner, Johannes (2021) Core electron binding energies in solids from periodic all-electron Δ-self-consistent-field calculations. The Journal of Physical Chemistry Letters, 12 (38). pp. 9353-9359. doi:10.1021/acs.jpclett.1c02380 ISSN 1948-7185.
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WRAP-Core-electron-binding-energies-solids-periodic-all-electron-calculations-2021.pdf - Accepted Version - Requires a PDF viewer. Download (11Mb) | Preview |
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Official URL: https://doi.org/10.1021/acs.jpclett.1c02380
Abstract
Theoretical calculations of core electron binding energies are required for the interpretation of experimental X-ray photoelectron spectra, but achieving accurate results for solids has proven difficult. In this work, we demonstrate that accurate absolute core electron binding energies in both metallic and insulating solids can be obtained from periodic all-electron Δ-self-consistent-field (ΔSCF) calculations. In particular, we show that core electron binding energies referenced to the valence band maximum can be obtained as total energy differences between two ( - 1)-electron systems: one with a core hole and one with an electron removed from the highest occupied valence state. To achieve convergence with respect to the supercell size, the analogy between localized core holes and charged defects is exploited. Excellent agreement between calculated and experimental core electron binding energies is found for both metals and insulators, with a mean absolute error of 0.24 eV for the systems considered.
Item Type: | Journal Article | ||||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||||||||
Library of Congress Subject Headings (LCSH): | Electrons -- Analysis, Binding energy, X-ray photoelectron spectroscopy, Self-consistent field theory | ||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry Letters | ||||||||||||
Publisher: | American Chemical Society | ||||||||||||
ISSN: | 1948-7185 | ||||||||||||
Official Date: | 30 September 2021 | ||||||||||||
Dates: |
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Volume: | 12 | ||||||||||||
Number: | 38 | ||||||||||||
Page Range: | pp. 9353-9359 | ||||||||||||
DOI: | 10.1021/acs.jpclett.1c02380 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Reuse Statement (publisher, data, author rights): | “This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].” | ||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
Date of first compliant deposit: | 27 October 2021 | ||||||||||||
Date of first compliant Open Access: | 22 September 2022 | ||||||||||||
RIOXX Funder/Project Grant: |
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