Investigations of defect structure and EPR parameters for tetragonal Nd3+ centers in AWO4 (A=Ca, Sr, Pb) crystals by superposition model analysis

• EPR parameters for Nd3+ in three tungstate crystals are explained reasonably.
• The feasible values of the structural distortions due to Nd3+ ion are determined.
• The theoretical results agree with the experimental ones.
• Dependence of EPR g-factors on Δθ   and A¯k(R0) was analyzed.

The characteristics of the local environment around the paramagnetic centers formed by the Nd3+ ions doped into three tungstate crystals (CaWO4, SrWO4 and PbWO4) are investigated by using superposition model analysis. The inter-relation between the electronic and molecular structures of Nd3+ ion in a tetragonal (S4 symmetry) ligand field has been established by a complete diagonalization (of energy matrix) method. The local lattice distortions in the vicinity of the impurity ion Nd3+ have been derived and the local distortion angles Δθ=−1.69°, −1.13°, and −1.48° are obtained for Nd3+ in CaWO4, SrWO4 and PbWO4, respectively. The calculated EPR parameters are in good agreement with the experimental values. On the basis of this, the links between EPR g-factors and the local structure as well as crystal field parameters are studied.