Ab initio x-ray absorption study of the manganese K-edge XANES spectra in Mn- and Zn-related hexagonal perovskites

被引：7
作者：
Chaboy, J. [1 ]
Prieto, C.
Hernando, M.
Parras, M.
Gonzalez-Calbet, J.
机构：
[1] Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon, Zaragoza 50009, Spain
[2] Univ Zaragoza, CSIC, Inst Ciencia Mat Madrid, Zaragoza 28049, Spain
[3] Univ Complutense Madrid, Fac Ciencias, Dept Quim Inorgan, Madrid 28040, Spain
来源：
PHYSICAL REVIEW B | 2006年 / 74卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.74.174433
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An x-ray absorption spectroscopy study of several Mn-containing one-dimensional-related hexagonal perovskites BaMnO3, Ca3ZnMnO6, and Sr4ZnMn2O9 is reported. A combined analysis of the Mn K-edge extended x-ray absorption fine structure and x-ray absorption near-edge structure has been conducted to investigate a possible disordering caused by the cation interchange between crystallographic lattice sites. For Ca3ZnMnO6 and Sr4ZnMn2O9 compounds, ab initio computations based on multiple-scattering theory suggest that Mn is present at two different crystallographic sites: in addition to the expected MnO6 octahedra, Mn stands also in the trigonal prism site. This cation disordering would explain satisfactorily the observed temperature magnetic behavior of Sr4ZnMn2O9.
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页数：11
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