Optical Absorption and Local Structure of Mn2+ Incorporated ScPO4 Single Crystals

From perturbation theory and the superposition model, the zero field splitting parameters for the Mn²⁺ incorporated crystals of ScPO₄ are obtained. With local distortion in the calculation, the estimated parameters fairly match the experimental ones. Theoretical evidence corroborates the experimental conclusion that the Mn²⁺ ion substitutes at the Sc³⁺ site in ScPO₄. The crystal’s optical spectra are obtained by diagonalizing total Hamiltonian in the intermediate crystal field, using the crystal field parameters evaluated from the superposition model and the crystal field analysis program. The calculated and experimental band positions match well. Consequently, the experimental results are verified by the theoretical analysis.