4f excitation energies, calculations

Fig. 4. Conduction band limits, Fermi levels, and 4f excitation energies calculated for the lanthanide...

Fig. 15. Comparison of J (4f ion), the 4f excitation energy calculated for unscreened final states, with J (4f" 4f"" ). For both quan-...

J.F. Herbst and J.W. Wilkins, Calculation of 4f excitation energies in the metals and relevance to mixed valence systems 321... 

Herbst, J.F., and J.W. Wilkins, 1987, Calculation of 4f excitation energies in the metals and relevance to mixed valence systems, in Handbook on the Physics and Chemistry of Rare Earths, Vol. 10, eds K.A. Gschneidner Jr, L. Eyring and S. Huhier (North-Holland, Amsterdam) ch. 68, p. 321. 

CALCULATION OF 4f EXCITATION ENERGIES IN THE METALS AND RELEVANCE TO MIXED VALENCE SYSTEMS... 

Although the detailed conduction band structure of the rare-earth metals is intricate and fascinating (Liu 1978), our simplified treatment of it for the purpose of deriving 4f excitation energies is motivated by computational viability. The E, j terms are on the order of 10 eV while zl+ are of order 1 eV. It is essential, therefore, that the same well-controlled algorithm be applied in calculating both the initial and final state total energies since their difference is of interest. 

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