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 3d(5) ion under ideal octahedra. The related molecular orbital coefficients and the unpaired spin densities of the fluorine 2s, 2p sigma and 2p pi 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. (C) 2011 Published by Elsevier GmbH.