Local Structure and Optical Absorption of Mn2+ Intoxicated YPO4 Single Crystals

Abstract

Utilizing perturbation theory and the superposition model, the zero field splitting parameters for the Mn²⁺ intoxicated crystals of YPO₄ are obtained. Considering local distortion in the calculation, the evaluated parameters fairly match the experimental ones. Theoretical evidence corroborates the experimental inference that the Mn²⁺ ion substitutes at the Y³⁺ site in YPO₄. The crystal's optical spectra are calculated by diagonalizing the total Hamiltonian in the coupling scheme for the intermediate crystal field, using the crystal field parameters determined from the superposition model and the crystal field analysis program. The calculated and experimental band positions match fairly well. Consequently, the experimental results are confirmed by the theoretical analysis.