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Atomic and Solid State Effects in X‐Ray Absorption Spectra of Ionic Crystals
Author(s) -
Gegsin I. I.,
Datsyuk V. N.,
Yumatoff A. D.,
Vedrinskii R. V.
Publication year - 1989
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221510218
Subject(s) - xanes , ionic bonding , ionic crystal , crystal (programming language) , spectral line , atomic physics , absorption spectroscopy , core electron , electron , chemistry , materials science , molecular physics , ion , physics , optics , organic chemistry , quantum mechanics , astronomy , computer science , programming language
A new method for XANES calculations is offered. It allows to take into account simultaneously band structure effects as well as the core‐hole potential. The predicted K‐spectra of various ionic crystals agree well with the experimental ones. It is argued that the observed spectra correspond as a rule to the local partial densities of states of the nonperturbed crystal potential. Some of the new narrow peaks in the near‐edge region are due to electron transitions to resonance or bound‐electron states. These states are formed as a consequence of the hole potential, but exhibit essentially multicenter properties.