Cluster embedding of ionic systems: Point charges and extended ions

Bagus, Paul S.; Sassi, Michel J.; Rosso, Kevin M.

doi:10.1063/1.5108728

Title: Cluster embedding of ionic systems: Point charges and extended ions

Journal Article · 29 July 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5108728 · OSTI ID:1605894

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Univ. of North Texas, Denton, TX (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The embedding of cluster models of oxides with point charges and with extensions of the embedding which take into account the spatial extent of the cations is examined with an emphasis on the consequences of this embedding for the relative ionization and excitation energies that are measured in core-level spectroscopies. It is found that the dependence of the electronic structure of the oxides and the relative energies of different levels depend only weakly on the embedding and that relatively simple embeddings may be sufficient to provide an adequate model for determining core-level spectra. This is different from absolute values of the ionizations which, as expected, depend strongly on the details of the extended crystal; however, relative values of binding energies, as measured in photoemission, are of greater interest than the absolute values.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1605894

Report Number(s):: PNNL--SA-147745

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Cluster embedding of ionic systems: Point charges and extended ions

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