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

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    9 pages, 4 figures.This 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.This work was partially supported by the Spanish CICYT (grant MAT2005-06806-C04-04). This work was supported by the Japanese Society for the Promotion of Science: Invitation Fellowship Program for Research in Japan (short term). The synchrotron radiation experiments were performed at SPring-8 (proposals 200A0383-NS-np and 2003A0652-NS2-np).Peer reviewe
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