| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231470 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 6 Pages |
The local lattice structure and electron paramagnetic resonance (EPR) spectra have been studied systematically by diagonalizing 364 × 364 complete energy matrices for a f11 ion in a trigonal ligand-field. By simulating the calculated Stark levels and EPR parameters to the experimental results, the shift parameters are determined for Er3+ ions in BaF2 and SrF2. The results show that the trigonal center is attributed to an interstitial F− ion located at the [1 1 1] axis of the cube, and the nearest ligand close to the charge compensator has a displacement towards central ion by 0.042 Å for L center in BaF2:Er3+ and 0.026 Å for J center in SrF2:Er3+, respectively. Moreover, the relationships between g-factors and shift parameter ΔZ as well as orbit reduction factor k′ are discussed.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► We construct 364 × 364 complete energy matrices for f11 configuration ion. ► The optical and EPR spectra of Er3+ in BaF2 and SrF2 have been investigated. ► The defect structures for BaF2:Er3+ and SrF2:Er3+ systems have been determined. ► The new set of crystal-field parameters for BaF2:Er3+ have been derived. ► The relationship between g-factors and shift parameter ΔZ has been discussed.
