Abstract
A detailed theoretical method for studying the local lattice structure of Mn2+ ions in the (MnF6)4− coordination complex is presented. Based on the complete energy matrices for a d5 configuration ion in a tetragonal ligand field, the relationship between the defect structure and the zero-field splitting (ZFS) parameters are derived. By analysing the ZFS parameters of Mn2+ located at the tetrahedral site in the K2MgF4 crystal, the local lattice structure of the K2MgF4:Mn2+ system was investigated. From our calculations, local lattice structure parameters R 1 = 2.0385A and R 2 = 2.0558A at room temperature (295 K) and R 1 = 1.9253A and R 2 = 1.9329A at low temperature (4.2 K) were determined.
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