Open AccessElectronic structure effects on B K ‐edge XANES of minerals
Author(s) -
Šipr Ondřej,
Rocca Francesco
Publication year - 2010
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049510008800
Subject(s) - xanes , scattering , enhanced data rates for gsm evolution , absorption (acoustics) , electronic structure , chemistry , materials science , spectral line , chemical physics , crystallography , physics , computational chemistry , optics , computer science , telecommunications , astronomy
In order to assess the usability of X‐ray absorption near‐edge structure (XANES) for studying the structure of BO n ‐containing materials, the dependence of theoretical XANES at the B K ‐edge on the way the scattering potential is constructed is investigated. Real‐space multiple‐scattering calculations are performed for self‐consistent and non‐self‐consistent potentials and for different ways of dealing with the core hole. It is found that in order to reproduce the principal XANES features it is sufficient to use a non‐self‐consistent potential with a relaxed and screened core hole. Employing theoretical modelling of XANES for studying the structure of boron‐containing glasses is thus possible. The core hole affects the spectrum significantly, especially in the pre‐edge region. In contrast to minerals, B K ‐edge XANES of BPO 4 can be reproduced only if a self‐consistent potential is employed.