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

Abstract

The complete energy matrices(252 x 252) for a d(5) configuration ion in a tetragonal ligand-field has been constructed on the basis of the complete set of basis vertical bar L, S, M-L, M-S > of d(5) configuration (252 dimension), and the relationship between the low-symmetry EPR parameters b(2)(0), b(4)(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 R-1 = 2.0727 angstrom, R-2 = 2.0801 angstrom at room temperature (295 K) and R-1' = 2.0439 angstrom, R-2' = 2.05478 angstrom at low temperature (4.2 K) are determined.