Theoretical investigation of the optical spectra and local lattice structure for Mn⁵⁺in a Sr₁₀(VO₄)₆F₂crystal

Abstract

In this paper, the relationships between the optical spectra and local lattice structure for Mn5+ in a Sr10(VO4)6F2 crystal are established by the crystal- and ligand-field theory. The effect of spin–orbital coupling between the central 3d2 ions and ligand ions has been considered in the full energy matrix. Using the matrix and superposition model formula, we have calculated the optical spectra and local lattice structure parameters of Mn5+ in Sr10(VO4)6F2 with a C3v system. The calculated results are in good agreement with the observed values. In addition, the trigonal compressed distortions of the (MnO4)3− centers in Sr10(VO4)6F2 crystals are also obtained from the calculations.