Capability of the Free-Ion Eigenstates for Crystal-Field Splitting英文文献资料.docVIP

Journal of Modern Physics, 2011, 2, 1373-1389 doi:10.4236/jmp.2011.211170 Published Online November 2011 (http://www.SciRP.org/journal/jmp) Capability of the Free-Ion Eigenstates for Crystal-Field Splitting Jacek Mulak , Maciej Mulak 1 2* Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw, Poland 1 2 Institute of Physics, Wroclaw University of Technology, Wroclaw, Poland E-mail: Received June 4, 2011; revised July 15, 2011; accepted July 29, 2011 * Maciej.Mulak@pwr.wroc.pl Abstract Any electronic eigenstate ? multipole asphericities Ak = ? C?k? crystal-field splittings by ? k = ??1 ?2J ?1??? Ak matrix elements can serve as a reliable measure of the state ? of the paramagnetic ion open-shell is characterized by the three independent ? for k = 2,4 and 6 related to the second moments of the relevant ? 2 2 2 2 k S , where Sk 2 = ??1 ?2k ?1??? q Bkq . The Ak as the reduced capability for the splitting produced by the k-rank component of the crystal-field Hamiltonian. These multipolar characteristics allow one to verify any fitted crystal-field parameter set by comparing the calculated second moments and the experimental ones of the relevant crystal-field splittings. We present the multipole characteristics Ak for the extensive set of eigen- states from the lower parts of energy spectra of the tripositive 4 f ions applying in the calculations the im- N proved eigenfunctions of the free lanthanide ions obtained based on the M. Reid f-shell programs. Such amended asphericities are compared with those achieved for the simplified Russell-Saunders states. Next, they are classified with respect to the absolute or relative weight of Ak in the multipole structure of the con- sidered states. For the majority of the analyzed states (about 80%) the Ak variation is of order of only a few 3+ 3+ 3+