Determination of Unit Cell Parameter and One-Electron Model Potential of KCl by Using Soft X-Ray Absorption Spectra

Migal, Yu. F.

doi:10.1002/(sici)1521-3951(199903)212:1<3::aid-pssb3>3.0.co;2-s

Cited by 2 publications

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References 13 publications

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“…Various procedures were applied in the past, such as inspecting the effect of adding or removing certain atoms in the test cluster (Šipr et al, 1999), investigating the dependence of the height of the pre-peak on the geometry of the nearest neighborhood (Farges et al, 1997), calculating XANES by summing over many scattering paths (Zabinsky et al, 1995) or employing "direct inversion" technique for obtaining atomic positions from experimental XANES (Migal, 1999). In this paper, we explore the potential of evaluating the density of the photoelectron wave function.…”

Section: Introductionmentioning

confidence: 99%

Probability density of wave function of excited photoelectron: understanding XANES features

Šipr¹

2001

J Synchrotron Radiat

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Interpretation of XANES spectra suffers from a poor intuitive understanding of the relation between spectral features and structural elements of a material. An attempt to alleviate this shortcoming is made by exploring a spatial distribution of probability density of wave functions of photoelectrons excited during the photoabsorption process. One has to add incoherently squares of wave functions which describe participating photoelectron diffraction (PED) processes, weighted by normalized PED cross sections. As an example, we investigate probability density of wave functions relevant to Ag L1 and L3 XANES of Ag2O.

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Section: Introductionmentioning

confidence: 99%

Probability density of wave function of excited photoelectron: understanding XANES features

Šipr¹

2001

J Synchrotron Radiat

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Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Šipr

2002

Phys. Rev. B

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Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating the spectrum for a series of trial structures where various atoms are moved and/or removed. A more quantitative approach is presented here, based on comparing the probabilities that a XANES photoelectron of a given energy can be found near particular atoms. Such a photoelectron probability density can be consistently defined as a sum over squares of wave functions which describe participating photoelectron diffraction processes, weighted by their normalized cross sections. A fine structure in the energy dependence of these probabilities can be extracted and compared to XANES spectrum. As an illustration of this novel technique, we analyze the photoelectron probability density at the Ti K pre-edge of TiS 2 and at the Ti K edge of rutile TiO 2 .To be published in Physical Review B, tentatively scheduled for 15 May 2002 issue. 78.70.Dm

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Determination of Unit Cell Parameter and One-Electron Model Potential of KCl by Using Soft X-Ray Absorption Spectra

Cited by 2 publications

References 13 publications

Probability density of wave function of excited photoelectron: understanding XANES features

Probability density of wave function of excited photoelectron: understanding XANES features

Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

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