The defect structure and EPR parameters for Er3+ in molybdates: a complete energy matrices study

In this paper, we develop a complete energy matrices approach investigating the defect structure and EPR parameters ( , , and ) for Er3+ in molybdates. In this approach, the crystal-field parameters used in the calculations are determined from the superposition model and the structural data for tetragonal distortion. The local distortion angles Δθ = −1.628°, Δθ = −1.843° and Δθ = −2.874° are obtained for Er3+ in SrMoO4, PbMoO4 and CaMoO4 crystals, respectively. Moreover, the influence of the orbital reduction factor k and the local distortion angle Δθ on the EPR parameters is analyzed.