LOCAL DENSITY OF f-ELEMENT COORDINATION COMPOUNDS.

Donald E Ellis*

*Corresponding author for this work

Research output: Contribution to journalConference article

Abstract

The status of first-principles local density models for the electronic structure of f-element coordination compounds is reviewed. Results obtained by the multiple-scattering scheme and the discrete variational method are discussed, in both relativistic and non-relativistic approaches. We describe the development of self-consistent embedding techniques for molecular cluster representations of crystalline solids. For the 4f-elements, we consider in some detail the simple rock-salt structures, with formula RX and the rare-earth substituted orthovanadates R:YVO(4) and RVO(4). Bonding structure is analyzed, and an interpretation of photoelectron and optical spectra is given.

Original languageEnglish (US)
Pages (from-to)395-396
Number of pages2
JournalJournal of The Less-Common Metals
Volume126
StatePublished - Dec 1 1986
EventProc of the 17th Rare Earth Research Conf, Part 1 - Hamilton, Ont, USA
Duration: Jun 9 1986Jun 12 1986

ASJC Scopus subject areas

  • Engineering(all)

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