Theoretical studies of the EPR parameters and local structure for the trigonal Yb3+ center in YAl3(BO3)4 crystal

Abstract

Yttrium aluminium borate crystals have excellent physical and chemical properties. In this paper, the electron paramagnetic resonance (EPR) g factors g//, g^ of Yb3+ and hyperfine structure constants A//, A^ of 171Yb3+ and 173Yb3+ isotopes in YAl3(BO3)4 crystal are calculated from the perturbation formulas. The crystal field parameters are obtained from the superposition model and the crystal structure data. The EPR parameters for trigonal Yb3+ centers in YAl3(BO3)4 are reasonably explained by considering the defect structures of doped Yb3+ centers. In the calculation, we also find that Yb3+ ion does not exactly reside in Y3+ site, but suffers an angle distortion Dq (≈ 3.98 Å) with C3 axis. The results are discussed.