Theoretical investigation of the optical spectra and local lattice structure for Mn⁵⁺ in a Sr₁₀(VO₄)₆F₂ crystal

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 C_3v 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.

Keywords:

• optical spectra
• crystal- and ligand-field theory
• superposition model
• Mn⁵⁺
• Sr₁₀(VO₄)₆F₂

Acknowledgements

This work was partially supported by the foundation of Chongqing University of Technology (Nos. 2008ZQ12, 2009ZD09) and the term of science and technology of Chongqing Education Committee (Nos. KJ090608, KJ090626).