Resumen de Investigations of the spin hamiltonian parameters and local structure for Cr^(3+) in K_(2)PdCl_(4) single crystal
Xu-Sheng Liu, Shao-Yi Wu, Li-Na Wu, Li Peng, Li-Juan Zhang, Hui-Ning Dong
The spin Hamiltonian parameters (SHPs) (g factors and zero-field splittings (ZFSs) D and E) and the local structure for Cr^(3+) in K_(2)PdCl_(4) single crystal are theoretically investigated from the perturbation calculations of the SHPs for an orthorhombically distorted octahedral 3d^(3) cluster. The impurity Cr^(3+) is found not to occupy the conventional square planar Pd^(2+) site but to locate at the octahedral K^(+) site, associated with the relative axial compression ratio ρ(≈ 11.1%) and the perpendicular bond length variation ratio τ (≈ 11.7%). The impurity centre exhibits much smaller axial compression distortion and much larger perpendicular orthorhombic distortion than the host K^(+) site in K_(2)PdCl_(4) (ρH ≈ 18.6% and τH ≈ 0) and hence a more regular ligand octahedron, corresponding to the very small ZFSs. The contributions to g-shifts ∆g_(CT) from the CT mechanism are opposite in sign and twenty-one times larger in magnitude compared with ∆g_(CF) from the CF mechanism. For the ZFSs, the CT contributions D_(CT) and E_(CT) are opposite in sign and almost the same in magnitude with respect to the corresponding D_(CF) and E_(CF).
