Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge.
X-ray absorption
X-ray absorption near-edge structure (XANES)
defect
ligand field
nickel
oxidation state
oxides
spectroscopy
spintronics
vacancy
zirconia
Journal
Beilstein journal of nanotechnology
ISSN: 2190-4286
Titre abrégé: Beilstein J Nanotechnol
Pays: Germany
ID NLM: 101551563
Informations de publication
Date de publication:
2022
2022
Historique:
received:
12
04
2022
accepted:
02
09
2022
entrez:
26
9
2022
pubmed:
27
9
2022
medline:
27
9
2022
Statut:
epublish
Résumé
In this study, we present theoretical X-ray absorption near-edge structure (XANES) spectra at the K-edge of oxygen in zirconia containing Ni dopant atoms and O vacancies at varying concentrations. Specifically, our model system consist of a supercell composed of a zirconia (ZrO
Identifiants
pubmed: 36161250
doi: 10.3762/bjnano.13.85
pmc: PMC9490065
doi:
Types de publication
Journal Article
Langues
eng
Pagination
975-985Informations de copyright
Copyright © 2022, Douma et al.
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