An electron paramagnetic resonance analysis for Fe3+–VO in PbTiO3:Fe3+

The EPR for two types of Fe3+–VO defect in the PbTiO3:Fe3+ system has been investigated systematically by diagonalizing the complete energy matrix and considering the contributions from the spin–orbit coupling of the central ion as well as that of the ligand ions. Our results indicate that the doped ion Fe3+ will go away from oxygen vacancy (VO) and the four planar oxygen ligands move towards VO for B site in the PbTiO3:Fe3+ system and the obtained local lattice distortion parameters are well in accord with the experimental reports. Moreover, the links between the ground-state splitting and ζ, ζ′ are discussed.