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| Título: | Ab initio x-ray absorption study of Mn K-edge XANES spectra in Mn3MC (M = Sn, Zn and Ga) compounds |
Autor: | Chaboy, Jesús CSIC; Maruyama, H.; Kawamura, N. | Fecha de publicación: | 1-may-2007 | Editor: | Institute of Physics Publishing | Citación: | Journal of Physics: Condensed Matter 19(21): 216214 (2007) | Resumen: | 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. | Descripción: | 9 pages, 4 figures. | Versión del editor: | http://dx.doi.org/10.1088/0953-8984/19/21/216214 | URI: | http://hdl.handle.net/10261/19414 | DOI: | 10.1088/0953-8984/19/21/216214 | ISSN: | 0953-8984 |
| Aparece en las colecciones: | (ICMA) Artículos |
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| accesoRestringido.pdf | 15,38 kB | Adobe PDF |  Visualizar/Abrir |
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