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Figure 3
(a) Comparison of the experimental XANES spectrum at the Mn K-edge (open circles) and the theoretical spectra calculated for a 7 Å cluster of LaMnO3 (red, solid line) and (i) by replacing the La atoms by Ca at the same positions (blue, dashed line) and (ii) by substituting the distorted Mn—O octahedron by the regular one (green, dotted line) as found in CaMnO3 (see text for details). (b) Comparison of the experimental XANES spectrum at the Mn K-edge (filled circles) and the theoretical spectra calculated for a 7 Å cluster of CaMnO3 (red, solid line) and by substituting the regular Mn—O octahedron by the distorted LaMnO3-like one (blue, dashed line). The computation performed for the same CaMnO3 cluster by replacing the Ca atoms by La at the same positions (green, dotted line) is also shown. This figure is in colour in the electronic version of this paper.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 16| Part 4| May 2009| Pages 533-544
doi:10.1107/S0909049509012199
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