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Site selectivity in ZrO2-doped Y2O3 evidenced by x-ray absorption spectra calculations

The doping of Y2O3 by ZrO2 leads to two possible sites for Zr cation substitution. Configuration-interaction-based calculations of the cation L2 x-ray absorption edge shape of Y2O3, ZrO2 and ZrO2-doped Y2O3, explicitly taking into account the exact first-neighbour surrounding of the cation acting through crystal-field splitting and hopping terms, allows us to predict a site selectivity for Zr in the substitution for Y atoms.