Investigations of the spin hamiltonian parameters and local structure for Cr^(3+) in K_(2)PdCl_(4) single crystal

• Xu-Sheng Liu ^[1] ; Shao-Yi Wu ^[1] ; Li-Na Wu ^[1] ; Li Peng ^[1] ; Li-Juan Zhang ^[1] ; Hui-Ning Dong ^[2]
  1. [1] University of Electronic Science and Technology of China

     University of Electronic Science and Technology of China

     China

     
  2. [2] Chengdu Normal University

     Chengdu Normal University

     China

     
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 63, Nº. 6, 2017, págs. 525-530
• Idioma: inglés
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• Resumen

  • 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).