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In this paper we study, both with theoretical and experimental approach, theeffect of iron doping in zirconia. Combining density functional theory (DFT)simulations with the experimental characterization of thin films, we show thatiron is in the Fe3+ oxidation state and accordingly that the films are rich inoxygen vacancies (VO). VO favor the formation of the tetragonal phase in dopedzirconia (ZrO2:Fe) and affect the density of state at the Fermi level as wellas 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 thedoped system. In particular the computed position of the Fe(3p) peak isstrongly sensitive to the VO to Fe atoms ratio. A comparison of the theoreticaland experimental Fe(3p) peak position suggests that in our films this ratio isclose to 0.5. Besides the interest in the material by itself, ZrO2:Feconstitutes a test case for the application of DFT on transition metalsembedded in oxides. In ZrO2:Fe the inclusion of the Hubbard U correctionsignificantly changes the electronic properties of the system. However theinclusion of this correction, at least for the value U = 3.3 eV chosen in thepresent work, worsen the agreement with the measured photo-emission valenceband spectra.

The role of oxygen vacancies on the structure and the density of states of iron doped zirconia