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The spin Hamiltonian parameters (the g factors gi and the hyper ne structure constants Ai, i = x, y, z) and local structure of the Cu center in PbTiO3 are theoretically studied by using the perturbation formulae of these parameters for a 3d ion in an orthorhombically elongated octahedra. The orthorhombic center is attributed to Cu occupying the host Ti site associated with a nearest neighbouring oxygen vacancy VO along the c axis, and the impurity Cu o -center displacement ∆ZL (≈ 0.18 Å) is smaller than that of the host Ti site (∆ZH ≈ 0.3 Å). Meanwhile, the planar Cu O2− bonds are found to experience the relative variation ∆R (≈ 0.098 Å) along the aand b-axes, respectively, due to the Jahn Teller e ect and the size mismatching substitution of Ti by Cu. The theoretical spin-Hamiltonian parameters based on the above defect structure agree well with the observed values.

Investigations on the Spin-Hamiltonian Parameters and Local Structure of the Orthorhombic Cu2+Center in PbTiO3Crystal

Investigations on the Spin-Hamiltonian Parameters and Local Structure of the Orthorhombic Cu²⁺Center in PbTiO₃Crystal