Theoretical investigation of the local lattice structure of Mn ²⁺ ion doped in tetragonal K ₂ZnF ₄ crystal

Abstract.

The complete energy matrices$\left( {252\times 252} \right)$ for a d⁵configuration ion in a tetragonal ligand-field has been constructed on the basis of the complete set of basis $\left| {L,S,M_L ,M_S } \right\rangle$ of d⁵configuration (252 dimension), and the relationship between the low-symmetry EPR parameters b₂ ⁰ ,b₄ ⁰ and the local distortion parameters has been established based on the complete energy matrices. As an application, we have studied the EPR parameters and the local lattice structure of Mn²⁺ ion doped in tetragonal K₂ZnF₄ system. The calculation indicated that the local lattice structure around a tetragonal Mn²⁺ ion center has an expansion distortion. Simultaneously, the local lattice structure parameters R₁ =2.0727 Å, R₂ =2.0801 Å at room temperature (295 K) and R₁ ^′ = 2.0439 Å, R₂ ^′ =2.05478 Å at low temperature (4.2 K) are determined.