期刊
JOURNAL OF SYNCHROTRON RADIATION
卷 17, 期 -, 页码 386-392出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0909049510010277
关键词
X-ray absorption near-edge structure (XANES); X-ray resonant scattering; chemical shift; valence of transition metal atoms; mixed-valence manganites
资金
- Spanish MICINN [FIS2008-03951]
- Diputacion General de Aragon (DGA-CAMRADS)
Here the correlation between the chemical shift in X-ray absorption spectroscopy, the geometrical structure and the formal valence state of the Mn atom in mixed-valence manganites are discussed. It is shown that this empirical correlation can be reliably used to determine the formal valence of Mn, using either X-ray absorption spectroscopy or resonant X-ray scattering techniques. The difficulties in obtaining a reliable comparison between experimental XANES spectra and theoretical simulations on an absolute energy scale are revealed. It is concluded that the contributions from the electronic occupation and the local structure to the XANES spectra cannot be separated either experimentally or theoretically. In this way the geometrical and electronic structure of the Mn atom in mixed-valence manganites cannot be described as a bimodal distribution of the formal integer Mn3+ and Mn4+ valence states corresponding to the undoped references. (C) 2010 International Union of Crystallography Printed in Singapore - all rights reserved
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