Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA plus DMFT and cluster-model analysis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00540592" target="_blank" >RIV/68378271:_____/19:00540592 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevB.100.075146" target="_blank" >https://doi.org/10.1103/PhysRevB.100.075146</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.100.075146" target="_blank" >10.1103/PhysRevB.100.075146</a>

Result language
angličtina
Original language name
Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA plus DMFT and cluster-model analysis
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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