Molecular cluster studies of LiAl with different vacancy structures

B. Lindgren*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The electronic structure of the ordered Zintl (B32) phase of LiAl has been studied in a molecular cluster model within the framework of the Hartree-Fock-Slater theory. Knight shifts and electronic field gradients induced by vacancies are calculated and compared with recent NMR studies. The effects of lattice relaxation about a vacancy are studied and combined with recent neutron diffraction analyses to predict relaxation-induced field gradients.

Original languageEnglish (US)
Article number018
Pages (from-to)1471-1481
Number of pages11
JournalJournal of Physics F: Metal Physics
Issue number7
StatePublished - Dec 1 1983

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Metals and Alloys


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