1206.1197 (Davide Sangalli et al.)

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

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

In this letter we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory simulations with XPS analysis we show that thin films of Fe doped zirconia are rich in oxygen vacancies. Oxygen vacancies favor the formation of the tetragonal phase of zirconia and affect the density of state at the Fermi level of the doped system as well as the local magnetization of Fe atoms. We also show how the Fe(2p) and Fe(3p) XPS peaks can be used as a marker for the presence of vacancies in the doped system. In particular the computed energy for Fe(2p) peak well agrees with the XPS data when the oxygen vacancies to Fe atoms ratio equals 0.5.

View original: http://arxiv.org/abs/1206.1197