Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals

A theoretical method for investigating the inter-relation between the electronic and the molecular structures of a d5 ion in a tetragonal ligand-field has been established on the basis of a 252 × 252 complete energy matrix. Using this method, the local structure parameters of the Fe3+–VM system in AMF3:Fe3+ crystals are determined by the experimental EPR spectra at T = 300 K. It is shown that, the local lattice structure around an octahedral Fe3+ center has a compression distortion along the crystalline axis in AMF3:Fe3+ crystal. From our analysis, we also conclude that ΔR vs. 10 4 b 2 0 is approximately linear for the Fe3+–VM system in AMF3:Fe3+ crystals.