Y2O3:Eu and the Mossbauer isomer shift coefficient of Eu compounds from ab-initio simulations

We report on a full potential density functional theory characterization of Y2O3 upon Eu doping on the two inequivalent crystallographic sites 24d and 8b. We analyze local structural relaxation, electronic properties and the relative stability of the two sites. The simulations are used to extract the contact charge density at the Eu nucleus. Then we construct the experimental isomer shift (IS) versus contact charge density calibration curve, by considering an ample set of Eu compounds: EuF3, EuO, EuF2, EuS, EuSe, EuTe, EuPd3 and the Eu metal. The, expected, linear dependence has a slope of alpha = 0.054 mm s(-1) angstrom(-) (3), which corresponds to nuclear expansion parameter Delta R/R = 6.0 x 10(-5). alpha allows to obtain an unbiased and accurate estimation of the IS for any Eu compound. We test this approach on two mixed-valence compounds Eu3S4 and Eu2SiN3, and use it to predict the Y2O3:Eu IS with the result +1.04 mm s(-1) at the 24d site and +1.00 mm s(-1) at the 8b site.

Automated summary

In this study, we characterized the crystallographic sites of Eu doping in Y2O3 using theoretical simulations, and analyzed the local structure, electronic properties, and stability of the sites. By constructing an experimental calibration curve, we can accurately estimate the isomer shift of any Eu compound.