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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 show that iron is in the Fe 3+ oxidation state and, accordingly, the films are rich in oxygen vacancies (V O••). V O•• favor the formation of the tetragonal phase in doped zirconia (ZrO 2: 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 (2 p) and Fe (3 p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular, the computed position of the Fe (3 p) peak is strongly sensitive to the V O•• to Fe atoms ratio. A comparison of the theoretical and experimental Fe (3 p) peak positions suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO 2: Fe …
American Physical Society
Publication date: 
26 Feb 2013

Davide Sangalli, Alessio Lamperti, Elena Cianci, Roberta Ciprian, Michele Perego, Alberto Debernardi

Biblio References: 
Volume: 87 Issue: 8 Pages: 085206
Physical Review B