Widths of atomic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>M</mml:mi></mml:math>-shell vacancy states and quasiatomic aspects of radiationless transitions in solids

Yin, L.; Adler, I.; Tsang, Tung; Chen, Mau Hsiung; Ringers, D. A.; Crasemann, Bernd

doi:10.1103/physreva.9.1070

Cited by 133 publications

(23 citation statements)

References 45 publications

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“…However, the consistency between our values of the linewidths of the diagram and the 3d satellite transitions and the literature values is remarkable. The widths of our diagram lines in fits (3) and (9) are in fair agreement with the experimental values by LaVilla [25], and with the theoretical values by Yin et al [48]. The widths of our 3d satellite are also in very good agreement with [12].…”

Section: Investigation Of Theory Using Experimental Data For the Widtsupporting

confidence: 91%

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

Pham

Nguyen

Lowe

et al. 2016

J. Phys. B: At. Mol. Opt. Phys.

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We investigate the Kb characteristic radiation and the complex asymmetric structure of photoemission lines of copper, which provides a benchmark for theoretical and experimental studies of x-ray calibration series in transition metals. Ab initio multi-configuration Dirac-Hartree-Fock (MCDHF) calculations have been performed to study the complex open-shell many-electron problem in copper. The biorthogonalization technique permits determination of transition intensities and Einstein A coefficients. The results from our MCDHF calculations demonstrate excellent convergence in transition energies and intensities, as well as gauge invariance to 0.6%. Shake processes caused by single and double spectator vacancies from 3d, 3p, 3s and 4s subshells have also been investigated extensively. MCDHF has been performed to calculate energies and relative intensities of 3d, 3d 2 , 3p, 3s and 4s satellites, resulting in the total number of configuration states exceeding 100 000 and more than 1500 transition components. Our theoretical calculations of shake-off probabilities using the multi-configuration method in the sudden limit have a high degree of internal consistency with the best available experimental data for copper Kb. This supports the validity of relativistic atomic theory and sets a new benchmark even for poorly resolved characteristic spectra using current techniques of analysis.

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Section: Investigation Of Theory Using Experimental Data For the Widtsupporting

confidence: 91%

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

Pham

Nguyen

Lowe

et al. 2016

J. Phys. B: At. Mol. Opt. Phys.

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“…The nonrelativistic HS calculations ofMcGuire [34] overestimate the widths considerably as already noticed by Yin et al[35].The theoretical values of Yin et al were calculated assuming neutral free-atom Auger energetics, based on their observation of free-atom-like L3-M45M45 Auger spectra in Cu and Zn. They also show that assuming an initial state with a 3p vacancy for the Auger process increases I M to 3 eV for Zn.…”

mentioning

confidence: 77%

“…[35,36]. It was shown there that the ionization of L3 in the Auger process changes the screening of the M45 electrons, causing a tighter binding and partial withdrawal from the valence band.…”

Section: Level Widthsmentioning

confidence: 99%

L2,3andM2,3
Deutsch
¹
,
Gang
²
,
Hölzer
³

et al. 1995
Phys. Rev. A
13
2
4
0
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Subshell-resolved M and L level widths and fluorescence yields are derived from high-resolution Ku& 2 and KP t 3 x-ray emission spectra of copper. As the contribution of spectator hole satellites was removed from the spectra by computer fits based on an ab initio calculated transition array, the widths and yields obtained pertain to pure one-hole states and single-electron diagram transitions, A considerable improvement in the agreement with theoretical widths and yields is observed for all levels studied. A significant contribution of Coster-Kronig transitions to the L2 level width is confirmed. Individual M2 and M3 widths and yields are derived from x-ray spectra. They are in good agreement with recent theoretical Dirac-Hartree-Slater calculations, but the widths are consistently larger than those measured for the same subshells by photoelectron spectroscopy. 3d spectator holes are found to broaden the widths of the corresponding x-ray emission lines by up to a few tenths of an eV.PACS number(s): 32.30. Rj, 32.80.Hd, 31.30.Jv

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“…The intermediate-state broadening was taken as 0.4 eV in the L 3 region 21 and 1.6 eV at the M 2,3 resonances. 22 Considering the width of the oxygen ligand band, W = 4.0 eV, the parameters used to ensure best agreement with both sets of theoretical data are chargetransfer energy ⌬ = 3.0 eV, on-site dd Coulomb interaction U dd = 6.8 eV, hybridization energies V͑e g ͒ = 2.1 eV with rescaling factors, R c = 0.8 and R v = 0.9, crystal-field splitting en- The agreement between experimental findings and theoretical predictions is discussed in detail in Sec. IV.…”

Section: Computational Methods and Spectra Simulationsmentioning

confidence: 99%

CombiningM- andL-edge resonant inelastic x-ray scattering for studies of3dtransition metal compounds

et al. 2008

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Resonant inelastic x-ray scattering ͑RIXS͒ measurements performed jointly across the M 2,3 and L 3 absorption thresholds are used to study CoO local electronic structure and are supported by model calculations. The high-resolution experimental data provide a precise set of parameters to describe the correlated response of valence electrons. The same core-hole independent set of parameters within the single impurity Anderson model is used to describe both the M ͑3p-3d͒ and L ͑2p-3d͒ resonances. This work shows that combining M and L scattering data provides an enhanced contrast view of the spectral weights. Measured M 2,3 -RIXS spectra are observed to be free of charge-transfer or normal fluorescence contributions. Moreover the cross section of M-RIXS final states with change in spin multiplicity is low. Combining this information with L-edge studies establishes an appealing means of making a better separation between on-site and intersite ͑ligand to metal͒ electronic excitations. Experimental and theoretical features specific to RIXS studies performed at M and L edges are summarized as a basis for future studies on complex transition metal compounds.

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Widths of atomicM-shell vacancy states and quasiatomic aspects of radiationless transitions in solids

Cited by 133 publications

References 45 publications

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

L2,3andM2,3
Deutsch
¹
,
Gang
²
,
Hölzer
³

et al. 1995
Phys. Rev. A
13
2
4
0
View full text Add to dashboard Cite

CombiningM- andL-edge resonant inelastic x-ray scattering for studies of3dtransition metal compounds

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Widths of atomicM-shell vacancy states and quasiatomic aspects of radiationless transitions in solids

Cited by 133 publications

References 45 publications

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

Characterization of the copperKβx-ray emission profile: anab initiomulti-configuration Dirac–Hartree–Fock approach with Bayesian constraints

L2,3andM2,3Deutsch1, Gang2, Hölzer3 et al. 1995Phys. Rev. A13240View full textAdd to dashboardCite

CombiningM- andL-edge resonant inelastic x-ray scattering for studies of3dtransition metal compounds

Contact Info

Product

Resources

About

L2,3andM2,3
Deutsch
¹
,
Gang
²
,
Hölzer
³

et al. 1995
Phys. Rev. A
13
2
4
0
View full text Add to dashboard Cite