Ghiasi, M;
Hariki, A;
Winder, M;
Kunes, J;
Regoutz, A;
Lee, T-L;
Hu, Y;
... de Groot, FMF; + view all
(2019)
Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA plus DMFT and cluster-model analysis.
Physical Review B
, 100
(7)
, Article 075146. 10.1103/PhysRevB.100.075146.
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Abstract
We study 1 s and 2 p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe 2 O 3 ( 3 d 5 ), FeTiO 3 ( 3 d 6 ), CoO ( 3 d 7 ), and NiO ( 3 d 8 ). The experimental spectra are analyzed with two theoretical approaches: MO 6 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, 1 s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2 p XPS. The 1 s 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.
| Type: | Article |
|---|---|
| Title: | Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA plus DMFT and cluster-model analysis |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevB.100.075146 |
| Publisher version: | https://doi.org/10.1103/PhysRevB.100.075146 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Technology, Physical Sciences, Materials Science, Multidisciplinary, Physics, Applied, Physics, Condensed Matter, Materials Science, Physics, CORE-LEVEL PHOTOEMISSION, TRANSITION-METAL COMPOUNDS, ELECTRONIC-STRUCTURE, ABSORPTION-SPECTRA, SPECTROSCOPY, DEPENDENCE, EDGE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10081488 |
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