ISSN:
1600-5775
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Geosciences
,
Physics
Notes:
The FEFF8 was used to calculate x-ray absorption spectra (XANES) and the local partial electron density of states (LDOS) for several sulfides: InPS4 (twice defective chalcopyrite), CdIn2S4 (normal spinel) and Tl3AsS3 (space group R3m). The calculated XANES are compared with experimental spectra. The self-consistent MT-potentials found for clusters of about 35 atoms were used to calculate XANES and LDOS for clusters of 87 atoms in the approach of full multiple scattering. In all cases the agreement of the simulated XANES and experimental ones is quite good. The theoretical LDOS agree well with the experimental x-ray emission K- and L2,3-spectra.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0909049500018938
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