Electronic and magnetic structure of vivianite: cluster molecular orbital calculations

The electronic and magnetic structure of the octahydrophosphate vivianite, Fe3(PO4)2·8H2O, has been investigated by cluster molecular orbital calculations in local spin density approximation. Optical and Mössbauer spectra are well reproduced by the calculations, and the differences between the two i...

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Bibliographic Details
Published inPhysics and chemistry of minerals Vol. 27; no. 10; pp. 694 - 702
Main Authors Grodzicki, M., Amthauer, G.
Format Journal Article
LanguageEnglish
Published Heidelberg Springer Nature B.V 01.12.2000
Subjects
Clusters
Crystallography
Iron phosphates
Magnetic structure
Mathematical analysis
Molecular orbitals
Molecular structure
Spin structure
Tetrahedra
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Summary:The electronic and magnetic structure of the octahydrophosphate vivianite, Fe3(PO4)2·8H2O, has been investigated by cluster molecular orbital calculations in local spin density approximation. Optical and Mössbauer spectra are well reproduced by the calculations, and the differences between the two iron sites can be correlated with differences in the geometrical structure of the first coordination sphere. The spin structure within the crystallographic ac plane is derived and explained on the basis of different superexchange pathways via edges of the phosphate tetrahedra. The calculations demonstrate that quite large clusters (up to 118 atoms) are necessary to arrive at reliable results.
ISSN:0342-1791
1432-2021
DOI:10.1007/s002690000125