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

Davydov, A., Sanna, A., & Concas, G. (2022). Y2O3: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.

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Davydov_2022_J._Phys. _Condens._Matter_34_075502.pdf (Publisher version), 2MB
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Davydov_2022_J._Phys. _Condens._Matter_34_075502.pdf
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https://doi.org/10.1088/1361-648X/ac37d8 (Publisher version)
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Davydov, Arkadiy1, Author
Sanna, Antonio2, Author              
Concas, Giorgio1, Author
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1External Organizations, ou_persistent22              
2Max Planck Institute of Microstructure Physics, Max Planck Society, ou_2415691              

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 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.

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 Dates: 2021-11-292022-02-16
 Publication Status: Published in print
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 Identifiers: DOI: 10.1088/1361-648X/ac37d8
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Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 34 (7) Sequence Number: 075502 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478