International Tables for Crystallography

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Significance and tables of key physico-chemical parameters
C. T. Chantler and J. D. Bourke. International Tables for Crystallography (2022). Vol. I [ doi:10.1107/S1574870720016511 ]

Abstract

For general X-ray absorption spectroscopy (XAS) or X-ray absorption fine-structure (XAFS) analysis, whether focusing on the pre-edge, the X-ray absorption near-edge structure (XANES), the standard full XAFS region or the higher-energy extended XAFS region (EXAFS), a series of important parameters come into the theory across the whole International Tables for Crystallography. For near-edge and pre-edge structure, the definition of the Fermi level EF is critical. The ionization hole width ΓH and inner-shell hole excited-state lifetime τH are another pair of critical parameters that limit the information content of the near-edge spectrum, revealing key physics. The Debye temperature ΘD represents the complex dynamical behaviour of electrons in the quantum system. Much less understood is the damping of the signal due to the photoelectron wave inelastic mean free path λIMFP, the electron energy-loss function, the complex and anisotropic refractive index n and the complex and anisotropic permittivity or dielectric function ɛ. Here, an attempt is made to give a brief summary of the key issues and typical values, and also a discussion of scales and units for representation of key data and critical parameters.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.