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Ab initio x-ray absorption study of Mn K-edge XANES spectra in Mn3MC (M = Sn, Zn and Ga) compounds

AuthorsChaboy, Jesús; Maruyama, H.; Kawamura, N.
Issue Date1-May-2007
PublisherInstitute of Physics Publishing
CitationJournal of Physics: Condensed Matter 19(21): 216214 (2007)
AbstractThis work reports a theoretical x-ray absorption near-edge structure (XANES) spectroscopy study at the Mn K-edge in several Mn3MC (M = Sn, Zn and Ga) compounds. Comparison of the experimental Mn K-edge XANES spectra and theoretical computations based on multiple scattering theory shows that standard single-channel calculations are not able to reproduce the experimental spectra. The comparison between experimental data and ab initio computations indicates the need to include the charge transfer and hybridization between the absorbing Mn atom and the two nearest neighbour C atoms.
Description9 pages, 4 figures.
Publisher version (URL)http://dx.doi.org/10.1088/0953-8984/19/21/216214
Appears in Collections:(ICMA) Artículos
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