Theoretical and experimental determination of 
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- and 
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-shell x-ray relaxation parameters in Ni

Guerra, Mauro; Sampaio, J. M.; Parente, F.; Indelicato, P.; Hönicke, Philipp; Müller, Mat­thias; Beckhoff, Burkhard; Marques, J. P.; Santos, J. P.

doi:10.1103/physreva.97.042501

Cited by 22 publications

(15 citation statements)

References 49 publications

(71 reference statements)

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“…This is most probably due to OVC effects and the fact that the five 3d electrons in Mn are much more involved in the chemical bonding of the metallic sample complicated structure than in Cu or Zn. This fact will lead to changes in the orbital energies and even in the transition selection rules, which in turn will lead to changes in the individual transition rates and yields [49]. The presence of thin oxide layers in the metallic samples can also induce chemical shifts in the orbital energies which may have a sizable effect in the line shapes, as has been observed by Mukoyama et al [50,51].…”

Section: Discussionmentioning

confidence: 86%

Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

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Yamashita³

et al. 2018

Phys. Rev. A

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The Kβ x-ray spectra of the elements from Ca to Ge have been systematically investigated using a highresolution antiparallel double-crystal x-ray spectrometer. Each Kβ 1,3 natural linewidth has been corrected using the instrumental function of this type of x-ray spectrometer, and the spin doublet energies have been obtained from the peak position values in Kβ 1,3 x-ray spectra. For all studied elements the corrected Kβ 1 x-ray lines FWHM increase linearly as a function of Z. However, for Kβ 3 x-ray lines this dependence is generally not linear in the case of 3d elements but increases from Sc to Co elements. It has been found that the contributions of satellite lines are considered to be [KM] shake processes. Our theoretically predicted synthetic spectra of Ca, Mn, Cu, and Zn are in very good agreement with our high-resolution measurements, except in the case of Mn, due to the open-shell valence configuration effect (more than 7000 transitions for diagram lines and more than 100 000 transitions for satellite lines) and the influence of the complicated structure of the metallic Mn.

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Section: Discussionmentioning

confidence: 86%

Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

Ito

Tochio

Yamashita³

et al. 2018

Phys. Rev. A

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“…As pointed out before, the chemical environment of the target atoms in the experimental sample cannot be neglected, specially for atoms whose electronic structures are as complex as Cr, with a 3 d half‐filled shell. The molecular bonds of the bulk sample can significantly change the line shape due to changes made to selection rules for radiative transitions, as well as the change in orbital energies, which alone can enable new Auger channels which might be closed in isolated atoms . The calculated spin‐orbit splitting appears to be narrower than in the experimental spectrum, as can be seen by the high energy tail, which is missing in the theoretical simulation.…”

Section: Resultsmentioning

confidence: 87%

Diagram, valence‐to‐core, and hypersatellite Kβ X‐ray transitions in metallic chromium

et al. 2019

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We report on measurements of the Kβ diagram, valence‐to‐core (VtC), and hypersatellite X‐ray spectra induced in metallic Cr by photon single and double K‐shell ionization. The experiment was carried out at the Stanford Synchrotron Radiation Lightsource using the seven‐crystal Johann‐type hard X‐ray spectrometer of the beamline 6‐2. For the Kβ diagram and VtC transitions, the present study confirms the line shape features observed in previous works, whereas the Khβ hypersatellite transition was found to exhibit a complex spectral line shape and a characteristic low‐energy shoulder. The energy shift of the hypersatellite relative to the parent diagram line was deduced from the measurements and compared with the result of extensive multiconfiguration Dirac–Fock (MCDF) calculations. A very good agreement between experiment and theory was found. The MCDF calculations were also used to compute the theoretical line shape of the hypersatellite. A satisfactory agreement was obtained between the overall shapes of the experimental and theoretical spectra, but deviations were observed on the low‐ and high‐energy flanks of the hypersatellite line. The discrepancies were explained by chemical effects, which were not considered in the MCDF calculations performed for isolated atoms.

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“…We present K‐shell fluorescence yield values ω K calculated using the Multiconfiguration Dirac‐Fock method, for selected elements. The values were calculated by different authors …”

Section: Overview Of the Values From Different Workmentioning

confidence: 99%

Overview and calculation of X‐ray K‐shell transition yields for comprehensive data libraries

et al. 2020

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The simulation of atomic relaxation relies on data libraries with tabulated partial fluorescence yield values of radiative transitions, commonly derived from the Evaluated Atomic Data Library (EADL). However, recent studies support that the data library EADL could be improved by adopting Scofield's Hartree-Fock calculations instead of current Scofield's Hartree-Slater calculations. This work presents a bibliography overview of relevant atomic parameter values in order to verify the partial fluorescence yields presented in EADL. The references include libraries and articles, in which the atomic parameter values were theoretically calculated, experimentally measured, or obtained with semi-empirical and empirical fitting formulas. We present a comparison of total K-shell fluorescence yields and partial K-L 2 , K-L 3 , K-M 2 , K-M 3 fluorescence yields that are either obtained directly from its references, or are derived from atomic parameters presented in these references. Additionally, we obtain comprehensive partial fluorescence yield values from the combination of semi-empirical and empirical fitting functions from different references. The comparisons performed in this work confirm that total K-shell, partial K-L 2 , and partial K-L 3 fluorescence yield values, obtained from Scofield's Dirac-Slater calculations have better agreement with the most recent empirical values. Partial K-M 2 , and partial K-M 3 fluorescence yield values obtained from Scofield's Dirac-Fock calculation have better agreement with the most recent empirical values. Therefore, further studies should be performed before changing the EADL data library.This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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Theoretical and experimental determination of K - and L -shell x-ray relaxation parameters in Ni

Cited by 22 publications

References 49 publications

Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

Diagram, valence‐to‐core, and hypersatellite Kβ X‐ray transitions in metallic chromium

Overview and calculation of X‐ray K‐shell transition yields for comprehensive data libraries

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