Role of oxygen vacancies on the structure and density of states of iron-doped zirconia (Articolo in rivista)

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Label
  • Role of oxygen vacancies on the structure and density of states of iron-doped zirconia (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.87.085206 (literal)
Alternative label
  • Sangalli, D (Sangalli, Davide)[ 1 ] ; Lamperti, A (Lamperti, Alessio)[ 1 ] ; Cianci, E (Cianci, Elena)[ 1 ] ; Ciprian, R (Ciprian, Roberta)[ 1 ] ; Perego, M (Perego, Michele)[ 1 ] ; Debernardi, A (Debernardi, Alberto)[ 1 ] (2013)
    Role of oxygen vacancies on the structure and density of states of iron-doped zirconia
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sangalli, D (Sangalli, Davide)[ 1 ] ; Lamperti, A (Lamperti, Alessio)[ 1 ] ; Cianci, E (Cianci, Elena)[ 1 ] ; Ciprian, R (Ciprian, Roberta)[ 1 ] ; Perego, M (Perego, Michele)[ 1 ] ; Debernardi, A (Debernardi, Alberto)[ 1 ] (literal)
Pagina inizio
  • 085206-1 (literal)
Pagina fine
  • 085206-10 (literal)
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  • 87 (literal)
Rivista
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  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • [1] CNR, IMM, Lab MDM, I-20864 Agrate Brianza, MB, Italy (literal)
Titolo
  • Role of oxygen vacancies on the structure and density of states of iron-doped zirconia (literal)
Abstract
  • In this paper, we study the effect of iron doping in zirconia using both theoretical and experimental approaches. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we oo oo show that iron is in the Fe3+ oxidation state and, accordingly, the films are rich in oxygen vacancies (VO ). VO favor the formation of the tetragonal phase in doped zirconia (ZrO2 :Fe) and affect the density of states at the Fermi level as well as the local magnetization of Fe atoms. We also show that the Fe(2p) and Fe(3p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular, the computed oo position of the Fe(3p) peak is strongly sensitive to the VO to Fe atoms ratio. A comparison of the theoretical and experimental Fe(3p) peak positions suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO2 :Fe constitutes a test case for the application of DFT on transition metals embedded in oxides. In ZrO2 :Fe, the inclusion of the Hubbard U correction significantly changes the electronic properties of the system. However, the inclusion of this correction, at least for the value U = 3.3 eV chosen in the present work, worsen the agreement with the measured photoemission valence band spectra. (literal)
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