http://www.cnr.it/ontology/cnr/individuo/prodotto/ID284840
Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K-edge spectra as a function of iron doping (Articolo in rivista)
- Type
- Label
- Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K-edge spectra as a function of iron doping (Articolo in rivista) (literal)
- Anno
- 2014-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1103/PhysRevB.00.005200 (literal)
- Alternative label
D. H. Douma (1) , R. Ciprian (2) , A. Lamperti (1) , P. Lupo (3) , E. Cianci (1) , D. Sangalli (1), F. Casoli (3) , L. Nasi (3) , F. Albertini (3) , P. Torelli (3) , and A. Debernardi (1) (2014)
Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K-edge spectra as a function of iron doping
in Physical review. B, Condensed matter and materials physics
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- D. H. Douma (1) , R. Ciprian (2) , A. Lamperti (1) , P. Lupo (3) , E. Cianci (1) , D. Sangalli (1), F. Casoli (3) , L. Nasi (3) , F. Albertini (3) , P. Torelli (3) , and A. Debernardi (1) (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- 1) Laboratorio MDM, IMM-CNR,via C. Olivetti 2, 20864 Agrate Brianza (MB), Italy
2) Laboratorio TASC, IOM-CNR, S.S. 14 km 163.5, Basovizza, I-34149 Trieste, Italy and
3) CNR-IMEM, Parco Area delle Scienze 37/A, 43124 Parma (PR), Italy (literal)
- Titolo
- Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K-edge spectra as a function of iron doping (literal)
- Abstract
- We present an experimental study of X-ray Absorption Near Edge Structure (XANES) at L 2,3 ,
M 2,3 and K edges of respectively Fe, Zr and O in iron doped zirconia (ZrO 2 :Fe) for di?erent Fe
dopant concentrations x (? 6 ÷ 25% at.) and make the comparison with ab initio simulations at the
O K-edge. The X-ray Magnetic Circular Dichroism (XMCD) measurements show no evidence of
ferromagnetic (FM) order for all the analyzed samples in agreement with our ab initio simulations
which show an antiferromagnetic (AFM) order. We found that substituting Zr with Fe atoms leads
to a radical change in the O K-edge XANES spectrum, especially in the pre-edge region where a
pre-edge peak appears. This pre-edge peak is ascribed to dipole transitions from O 1s to O 2p
states that are hybridized with the unoccupied Fe 3d states. Both theoretical and experimental
results reveal that the intensity of the pre-edge peak increases with Fe concentration, suggesting the
increase of unoccupied Fe 3d states. The increase of Fe concentration increases oxygen vacancies
as required for charge neutrality and consequently improves AFM ordering. According to our first
principles calculations, the e?ect of one Fe atom is mostly localized in the first oxygen shell and
vanishes as one moves far from it. Thus, the increase of the O K pre-edge peak with increasing Fe
concentration is due to the increase of percentage of oxygen atoms that are near neighbours to Fe
atoms. (literal)
- Prodotto di
- Autore CNR
Incoming links:
- Autore CNR di
- Prodotto
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi