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

被引：19
|
作者：
Chaboy, J. [1 ]
Maruyama, H.
Kawamura, N.
机构：
[1] Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon, E-50009 Zaragoza, Spain
[2] Hiroshima Univ, Grad Sch Sci, Higashihiroshima 7398526, Japan
[3] SPring 8, JASRI, Hyogo 6795198, Japan
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2007年 / 19卷 / 21期
关键词：
D O I：
10.1088/0953-8984/19/21/216214
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
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页数：9
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