A Theoretical Calculation of Zero-Field Splitting Parameter for Mn2+ Ion in Cadmium Ammonium Phosphate Hexahydrate

[摘要] The crystal field parameters (CFP) and zero-field splitting (ZFS) parameter D of Mn2+ ion at axial symmetry site in cadmium ammonium phosphate hexahydrate (CAPH) single crystal are modeled. The calculation is carried out with the help of superposition model and the perturbation formulae. The theoretical ZFS parameter D is in good agreement with the experimental value. The theoretical modeling supports the conclusion drawn from experimental study that Mn2+ ion occupies substitutional site in CAPH. Ignoring local distortion, the value of D comes out as 306.1×10-4 cm-1; while considering small local distortion, the value of D is obtained as 308.4 ×10-4 cm-1. The experimental value of D is 305.5×10-4 cm-1.

[关键词] Organic crystal;Crystal structure;Symmetry;Crystal fields;Spin-orbit effects;Electron paramagnetic resonance.