Theoretical investigations of the optical and EPR spectra for trivalent cerium and ytterbium ions in orthorhombic YF3 crystal

The optical spectra and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for trivalent cerium and ytterbium ions in YF3 crystal with orthorhombic structure are investigated together by the complete diagonalization (of energy matrix) method (CDM). The obtained results are in reasonable agreement with the experimental ones. More importantly, two magnetically nonequivalent centers in YF3 crystal observed in EPR experiments are confirmed and ascribed to their specific positions in a unit cell by our calculations based on superposition model (SPM) analysis. Such identification of local sites with different magnetic properties would help us to understand not only the EPR spectra and magnetic susceptibility of other lanthanide ions doped in crystals with the same structure as YF3 but also the energy transfer scheme between two lanthanide ions occupying such two sites. All results are discussed carefully.