<div class="csl-bib-body">
<div class="csl-entry">Ghiasi, M., Hariki, A., Winder, M., Kunes, J., Regoutz, A., Lee, T. L., Hu, Y., Rueff, J.-P., & de Groot, F. (2019). Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis. <i>Physical Review B</i>, <i>100</i>, Article 075146. https://doi.org/10.1103/PhysRevB.100.075146</div>
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dc.identifier.issn
2469-9950
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/148140
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dc.description.abstract
We study 1s and 2p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe2O3 (3d5), FeTiO3 (3d6), CoO (3d7), and NiO (3d8). The experimental spectra are analyzed with two theoretical approaches: MO6 cluster model and local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2p XPS. The 1s XPS spectra are used to assess the accuracy of the ab initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.
en
dc.language.iso
en
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dc.publisher
AMER PHYSICAL SOC
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dc.relation.ispartof
Physical Review B
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dc.subject
XPS
en
dc.title
Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis