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

被引：6

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.

引用

页数：11

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