Theoretical investigations of the spin Hamiltonian parameters for LiF:Mn 2+

Abstract

The spin Hamiltonian (SH) parameters ( g factor, the hyperfine structure constant A as well as the superhyperfine parameters A′ and B′) for LiF:Mn 2+ are theoretically investigated from the perturbation formulas of these parameters for a 3d 5 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.