Open AccessOxygen 1 s ELNES study of perovskites (Ca,Sr,Ba)TiO 3
Author(s) -
Wu Ziyu,
Langenhorst F.,
Seifert F.,
Paris E.,
Marcelli A.
Publication year - 2001
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/s0909049500020653
Subject(s) - excited state , oxygen , spectral line , chemistry , ab initio quantum chemistry methods , ab initio , k edge , spectroscopy , electronic structure , atom (system on chip) , oxygen atom , atomic physics , metal , electron energy loss spectroscopy , scattering , molecular physics , electron , computational chemistry , physics , molecule , organic chemistry , quantum mechanics , astronomy , computer science , optics , embedded system
The O K‐edge spectra of perovskites XTiO 3 with X = Ca, Sr and Ba have been measured using electron energy‐loss spectroscopy (EELS) and are analyzed using the ab initio full multiple‐scattering (MS) calculations. The near‐edge structures arise mainly from covalency by direct and/or indirect interaction between oxygen and metal. The coordination number of the cation and the site symmetry also influence the spectral shape and structures. Comparison of full MS simulations of different clusters around the excited atom allows to interpret and correlate the features present in the spectra of each compound to its specific atomic arrangement and electronic structure.