Theoretical investigations of the spin Hamiltonian parameters for LiF:Mn2+

The spin Hamiltonian (SH) parameters (g factor, the hyperfine structure constant A as well as the superhyperfine parameters A′ and B′) for LiF:Mn2+ are theoretically investigated from the perturbation formulas of these parameters for a 3d5 ion under ideal octahedra. The related molecular orbital coefficients and the unpaired spin densities of the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively determined from the cluster approach in a uniform way. The calculated SH parameters show good agreement with the experimental data. The results are discussed.