J. Phys. IV France 7 (1997) C2-221-C2-222
Origin of XAS Resonances for 3D Metals in Rutile CompoundsV. Jeanne-Rose1, B. Poumellec2 and Y. Aïfa1
1 Laboratoire CNS URA 446, bâtiment 415, UPS Orsay, 91405 Orsay cedex, France
2 Laboratoire CNS URA 446, bâtiment 415, UPS Orsay, 91405 Orsay cedex France
In this work, we want to clear up the origin of the XAS structures for rutile compounds. To determine the connections between the atomic arrangement and XAS structures, we have calculated the Ti K edge in TiO2 and compared results when few atoms are removed from the cluster. Multiple Scattering approach from FEFF6 code is used.
© EDP Sciences 1997