Investigation of the local structure and ZFS parameter for Ni2+ (V2+) ions in Zinc Fluosilicate at different pressure

[Display omitted] ► The complete energy matrix and the two spin orbit parameter model are used. ► The contributions from the spin orbit coupling of the ligand ions are included. ► The local structure will exhibit different distortion at different pressure. Based on the complete energy matrix approac...

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Bibliographic Details
Published in:Chemical physics letters 2011-08, Vol.512 (4-6), p.263-268
Main Authors: Li, Cheng-Gang, Kuang, Xiao-Yu, Zhao, Ya-Ru, Chai, Rui-Peng, Li, Hui
Format: Article
Language:English
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Summary:[Display omitted] ► The complete energy matrix and the two spin orbit parameter model are used. ► The contributions from the spin orbit coupling of the ligand ions are included. ► The local structure will exhibit different distortion at different pressure. Based on the complete energy matrix approach, the local structure and zero field splitting (ZFS) parameter for ZnSiF6·6H2O:Ni2+ (V2+) systems are theoretically studied for 3dn (n=3, 8) ions in trigonal symmetry at different pressure. In this approach, the contributions from the admixture of d orbitals of the central ions with the p orbitals of the ligands are considered. In addition, the relationships between the ZFS parameter D and the pressure P as well as the local structure parameter θ are discussed. The effects of the average parameter ζ1 and the different parameter ζ2 on the ZFS parameter D are analyzed.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2011.07.031