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Y 2 O 3:Eu and the Mössbauer isomer shift coefficient of Eu compounds from ab-initio simulations
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Davydov, Arkadiy, Sanna, Antonio and Concas, Giorgio (2021) Y 2 O 3:Eu and the Mössbauer isomer shift coefficient of Eu compounds from ab-initio simulations. Journal of Physics: Condensed Matter, 34 (7). 075502. doi:10.1088/1361-648x/ac37d8 ISSN 1361-648X.
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WRAP-Mössbauer-isomer-shift-coefficient-Eu-compounds-from-ab-initio-simulations-2021.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (977Kb) | Preview |
Official URL: https://doi.org/10.1088/1361-648x/ac37d8
Abstract
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 α = 0.054 mm s−1 Å− 3, which corresponds to nuclear expansion parameter ΔR/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 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.
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||
| Divisions: | Other > Research Technology Platforms | ||||||
| SWORD Depositor: | Library Publications Router | ||||||
| Library of Congress Subject Headings (LCSH): | Nuclear isomers, Mössbauer spectroscopy, Polymers, Density functionals -- Research, Condensed matter, Europium | ||||||
| Journal or Publication Title: | Journal of Physics: Condensed Matter | ||||||
| Publisher: | IOP Publishing | ||||||
| ISSN: | 1361-648X | ||||||
| Official Date: | 29 November 2021 | ||||||
| Dates: |
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| Volume: | 34 | ||||||
| Number: | 7 | ||||||
| Article Number: | 075502 | ||||||
| DOI: | 10.1088/1361-648x/ac37d8 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||
| Date of first compliant deposit: | 27 January 2022 | ||||||
| Date of first compliant Open Access: | 27 January 2022 |
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