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