SCF-Xα -SW Calculations of Electron States in Rare Earth Ion Doped Crystals
The SCF-Xα-SW method has been applied to the calculations of electronic states in rare earth ion doped crystals. The conventional method is modified by use of a second Watson sphere. For Yb3+ and Tm2+ in CaF2, the crystal field parameters and transferred hyperfine interaction parameters have been calculated using this method. The agreement with experiment is reasonably good for the hyperfine interactions, but less good for crystal field interactions. This method is felt to be reasonably promising for calculations of rare earth electronic states but further work is necessary to refine the technique.
KeywordsSphere Charge Crystal Field Parameter Hyperfine Interaction Parameter Crystal Field Interaction Watson Sphere
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- 1.N. Rösch, Electrons in finite and infinite structures. Eds. P. Phariseau and L. Scheire ( Plenum: New York 1977 ).Google Scholar
- 3.C.J.P. Graf and G.M. Copland, ( Proceedings of 1980 Annual Conference of Condensed Matter Division of the European Physical Society).Google Scholar
- 6.F. Herman and S. Skilman, Atomic Structure Calculations ( Prentice Hall: Englewood Cliffs 1963 ).Google Scholar
- 11.J.L. Alves and M.L. De Siqueira, International Journal of Quantum Chemistry 11S 75 (1977).Google Scholar
- 15.R.G. Bessant and W. Hayes, Proceedings of the Royal Society A235, 430 (1965).Google Scholar
- 17.M. Mat Sallah, Ph.D. Thesis, University of London 1979.Google Scholar