Oxygen–metal bonding in Ti-bearing compounds from O 1s spectra and ab initio full multiple-scattering calculations

Wu, Z.; Paris, E.; Langenhorst, F.; Seifert, F.

doi:10.1107/S0909049502014000

Figure 3
Left panel: theoretical MS calculations at the O K-edge as a function of the cluster size for Ba₂TiO₄ for clusters with increasing atomic shells: 2, 4, 6 and 8. The eight-shell cluster corresponds to a sphere of radius 6 Å. Right panel: MS calculations at the O K-edge for four individual O-atom sites using the eight-shell cluster.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 9| Part 6| November 2002| Pages 394-400

doi:10.1107/S0909049502014000

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