The point group crystal field and the superposition model for Re3+ions in CaF2and SrF2
- 10 July 1982
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 15 (19) , 4103-4116
- https://doi.org/10.1088/0022-3719/15/19/010
Abstract
Point group 3jm symbols are used in crystal-field calculations for Re3+ions in tetragonal CaF2and SrF2sites with F-and H-charge compensation. The point group basis gives a parametrisation that clearly distinguishes Ohand C4vcontributions to the crystal-field Hamiltonian and, since the basis states are close to being eigenstates, the assignment of both Ohand C4virreps to the energy levels is direct. Some ions have well determined parameters that follow a smooth trend, but for other ions the data are sparse or contradictory. Theoretical schemes using interpolated parameters are presented for these ions. The authors show that the superposition model predicts the signs of the crystal-field parameters, and they use the model to calculate coordination angles for several ions in CaF2and SrF2. The results are consistent with published ENDOR data.Keywords
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