2005
DOI: 10.1103/physrevb.72.045136
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Inelastic scattering from core electrons: A multiple scattering approach

Abstract: The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and incorporates ab initio, self-consistent electronic structure and final state effects. The approach generalizes to finite momentum transfer a method used extensively to model x-ray absorption spectra (XAS), and includes both near edge spectra and extended fine structure. The cal… Show more

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Cited by 108 publications
(171 citation statements)
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“…However, the XRS spectrum is also dependent on the momentum transfer, which can be used to extract supporting information not available in XAS experiments. [117][118][119][120] XAS and XRS spectra are computed within ERKALE in the TP approximation, [121] which is based on Slater's transition state approximation. [122,123] The same approach is also available in, for example, the StoBe-deMon, [124] CP2K, [37,38] and the GPAW [15] codes for modeling XAS.…”
Section: Core Electron Excitationsmentioning
confidence: 99%
See 1 more Smart Citation
“…However, the XRS spectrum is also dependent on the momentum transfer, which can be used to extract supporting information not available in XAS experiments. [117][118][119][120] XAS and XRS spectra are computed within ERKALE in the TP approximation, [121] which is based on Slater's transition state approximation. [122,123] The same approach is also available in, for example, the StoBe-deMon, [124] CP2K, [37,38] and the GPAW [15] codes for modeling XAS.…”
Section: Core Electron Excitationsmentioning
confidence: 99%
“…Although XRS spectra have been computed with TP in Gaussian basis sets before [125] using a postanalysis tool to StoBe-deMon, ERKALE is to our knowledge the first published code to perform this task as a standard feature. We note that XAS/XRS can also be computed using the BetheSalpeter equation, [126] for example, with the OCEAN code, [127] or in the real-space multiple scattering approach [120,128,129] with the FEFF code. [130] In the TP approximation, an occupation of 0.5 is set on the core orbital with spin σ , which is localized on the atom being excited.…”
Section: Core Electron Excitationsmentioning
confidence: 99%
“…The C κ (k ) transition operators are simply a generalization of the dipole transition that occurs at low momentum transfer. In general, as momentum transfer increases, first dipole (k=1), then quadrupole (k=2), octupole (k=3) and higher order electronic transitions ascend in likelihood, each maximizing within the experimental cross section in sequence [21,25,26,29,37]. The result is q-variation in selection rules, with concomitant variation in the final states probed through the scattering process.…”
Section: Theorymentioning
confidence: 99%
“…At low momentum transfer, as is the case for the EELS experiments reported here, the exponential operator can be approximated by the dipole operator, a r q ⋅ i , and the excitation structure probed is identical to that of x-ray absorption (with linearly polarized photons), where q plays the role of the x-ray polarization vector in XAS [20,31,[36][37][38][39][40][41][42].…”
Section: Theorymentioning
confidence: 99%
“…The measured q-dependent XRS provides direct information about multipole contributions to the dynamic structure factor S(q, ω) 5,6,14,15,16 . It can be directly compared with theoretical calculations of S(q, ω) 6,14,15,16 , and can in some cases be inverted to provide an experimental measure of the perturbed projected density of states (l -DOS) 10,19 , which can again be compared to theory.…”
mentioning
confidence: 99%