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

Abstract

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.

Keywords:

• complete energy matrices
• superposition model
• EPR parameters
• defect structure

Acknowledgements

The authors are grateful to the National Natural Science Foundation of China (Nos. 10974138 and 11104190) and the Doctoral Education Fund of the Education Ministry of China (Nos. 20100181110086 and 20110181120112).