Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

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Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3). / Bes, René; Leinders, Gregory; Kvashnina, Kristina.

In: Journal of synchroton radiation, Vol. 29, 23.11.2021, p. 21-29.

Research output: Contribution to journalSpecial issuepeer-review

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Bes, René ; Leinders, Gregory ; Kvashnina, Kristina. / Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3). In: Journal of synchroton radiation. 2021 ; Vol. 29. pp. 21-29.

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@article{8db6e62d659c4a648cf63afe26b406d7,
title = "Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)",
abstract = "The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.",
keywords = "X-ray absorption spectroscopy, HERFD-XANES, Uranium, Electronic structure, FDMNES",
author = "Ren{\'e} Bes and Gregory Leinders and Kristina Kvashnina",
note = "Score=1",
year = "2021",
month = nov,
day = "23",
doi = "10.1107/S1600577521012431",
language = "English",
volume = "29",
pages = "21--29",
journal = "Journal of synchroton radiation",
issn = "1600-5775",
publisher = "IUCr - International Union of Crystallography",

}

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TY - JOUR

T1 - Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

AU - Bes, René

AU - Leinders, Gregory

AU - Kvashnina, Kristina

N1 - Score=1

PY - 2021/11/23

Y1 - 2021/11/23

N2 - The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

AB - The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

KW - X-ray absorption spectroscopy

KW - HERFD-XANES

KW - Uranium

KW - Electronic structure

KW - FDMNES

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/open/46885941

U2 - 10.1107/S1600577521012431

DO - 10.1107/S1600577521012431

M3 - Special issue

VL - 29

SP - 21

EP - 29

JO - Journal of synchroton radiation

JF - Journal of synchroton radiation

SN - 1600-5775

ER -

ID: 7321610