Abstract: The crystalfield theory was used to simulate the electron paramagnetic resonance (EPR) spectra of Cu²⁺-doped PbTiO₃ (PTO) crystal and to study the local lattice structure of the crystal. The simulations used the superposition model, the third-order perturbation formula of g factor and the hyperfine structure constants A for the 3d⁹ electronic configuration in the distorted tetragonal crystal-field. The quantitative relationship between the local lattice structure of the Cu²⁺-doped PTO crystal and the corresponding EPR spectrum was established. The results obtained by theoretical simulations were found in good agreement with the experimental results.

Key words:

electron paramagnetic resonance, crystal-field theory, superposition model, PTO, Cu²⁺