English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We report on a full potential density functional theory characterization of Y 2 O 3  upon Eu doping on the two inequivalent crystallographic sites 24 d  and 8 b . 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: EuF 3 , EuO, EuF 2 , EuS, EuSe, EuTe, EuPd 3  and the Eu metal. The, expected, linear dependence has a slope of  α  = 0.054 mm s −1  Å − 3 , which corresponds to nuclear expansion parameter Δ R / R  = 6.0 × 10 −5 .  α  allows to obtain an unbiased and accurate estimation of the IS for any Eu compound. We test this approach on two mixed-valence compounds Eu 3 S 4  and Eu 2 SiN 3 , and use it to predict the Y 2 O 3 :Eu IS with the result +1.04 mm s −1  at the 24 d  site and +1.00 mm s −1  at the 8 b  site.

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

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