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The limits of the total crystal-field splittings

Materials Science 2015-05-13 v1 Other Condensed Matter

Abstract

The crystal-fields causing J>|J> electron states splittings of the same second moment σ2\sigma^{2} can produce different total splittings ΔE\Delta E magnitudes. Based on the numerical data on crystal-field splittings for the representative sets of crystal-field Hamiltonians HCF=kqBkqCq(k){\cal H}_{\rm CF}=\sum_{k}\sum_{q}B_{kq}C_{q}^{(k)} with fixed indexes either kk or qq, the potentials leading to the extreme ΔE\Delta E have been identified. For all crystal-fields the admissible ranges (ΔEmin,ΔEmax)(\Delta E_{min},\Delta E_{max}) have been found numerically for 1J81\leq J\leq 8. The extreme splittings are reached in the crystal-fields for which HCFs{\cal H}_{\rm CF}s are the definite superpositions of the Cq(k)C_{q}^{(k)} components with different rank k=2,4k=2,4 and 6 and the same index qq. Apart from few exceptions, the lower limits ΔEmin\Delta E_{min} occur in the axial fields of HCF(q=0)=B20C0(2)+B40C0(4)+B60C0(6){\cal H}_{\rm CF}(q=0)=B_{20}C_{0}^{(2)}+B_{40}C_{0}^{(4)}+B_{60}C_{0}^{(6)}, whereas the upper limits ΔEmax\Delta E_{max} in the low symmetry fields of HCF(q=1)=B21C1(2)+B41C1(4)+B61C1(6){\cal H}_{\rm CF}(q=1)=B_{21}C_{1}^{(2)}+B_{41}C_{1}^{(4)}+B_{61}C_{1}^{(6)}. Mixing the HCF{\cal H}_{\rm CF} components with different qq yields a secondary effect and does not determine the extreme splittings. The admissible ΔEmin\Delta E_{min} changes with JJ from 2.00σ2.00\sigma to 2.40σ2.40\sigma, whereas the ΔEmax\Delta E_{max} from 2.00σ2.00\sigma to 4.10σ4.10\sigma. The maximal gap ΔEmaxΔEmin=2.00σ\Delta E_{max}-\Delta E_{min}=2.00\sigma has been found for the states J=4>|J=4>. Not all the nominally allowed total splittings, preserving σ2=const\sigma^{2}=const condition, are physically available, and in consequence not all virtual splittings diagrams can be observed in real crystal-fields.

Keywords

Cite

@article{arxiv.0907.1989,
  title  = {The limits of the total crystal-field splittings},
  author = {Jacek Mulak and Maciej Mulak},
  journal= {arXiv preprint arXiv:0907.1989},
  year   = {2015}
}

Comments

30 pages, Appendix (8 pages) and 11 tables; submitted to pss(b)