Modelling crystal-field interaction for f-elements in LaCl{sub 3} Metadata

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  • Main Title Modelling crystal-field interaction for f-elements in LaCl{sub 3}


  • Author: Zhorin, V.V.
    Creator Type: Personal
  • Author: Liu, G.K.
    Creator Type: Personal


  • Sponsor: United States. Department of Energy. Office of Energy Research.
    Contributor Type: Organization
    Contributor Info: USDOE Office of Energy Research, Washington, DC (United States)


  • Name: Argonne National Laboratory
    Place of Publication: Illinois
    Additional Info: Argonne National Lab., IL (United States)


  • Creation: 1997-09-01


  • English


  • Content Description: The results of crystal field calculations in the framework of exchange charge model (ECM) are reported for trivalent lanthanide and actinide ions doped into LaCl{sub 3}. Whereas the scalar strength of the model crystal field parameters are consistent with that previously determined by fitting the experimental data, the sign of the second-order parameter is found to be negative, in contrast to previous reports. The contribution from long-range electrostatic interactions exceeds that from the nearest neighboring ligands and leads to the negative sign of the second-order crystal field parameter. Other interaction mechanisms including overlap, covalence, and charge exchange are less important to the second order parameter, but dominate the fourth-and sixth-order parameters. This work provides a consistent interpretation of the previously controversial experimental results for both lanthanide and actinide ions in this classical host.
  • Physical Description: 12 p.


  • Keyword: Rare Earth Nuclei
  • Keyword: Crystal Lattices
  • Keyword: Lanthanum Chlorides
  • STI Subject Categories: 36 Materials Science
  • STI Subject Categories: 66 Physics
  • Keyword: Hamiltonians
  • Keyword: Actinide Nuclei


  • Conference: 3. international conference on f-elements: physics, chemistry, biology, industrial applications of f-elements, Paris (France), 13-20 Sep 1997


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article


  • Text


  • Other: DE97053702
  • Report No.: ANL/CHM/CP--93629
  • Report No.: CONF-970906--
  • Grant Number: W-31-109-ENG-38
  • Office of Scientific & Technical Information Report Number: 561172
  • Archival Resource Key: ark:/67531/metadc695552


  • Display Note: OSTI as DE97053702