Molecular cluster studies of binary alloys: LiAl

D. E. Ellis*, G. A. Benesh, E. Byrom

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

177 Scopus citations


The electronic structure of the ordered Zintl (B 32) phase of LiAl has been studied in a molecular-cluster model within the framework of the Hartree-Fock-Slater theory. Li5Al4 and Al5Li4 clusters were embedded in a potential field representative of the alloy environment; energy levels and wave functions were obtained by self-consistent iteration. Density-of-states and charge-density results are used to interpret NMR and electrical-conductivity studies. The case of a single Li vacancy was also treated, and discussed in the light of positronannihilation data.

Original languageEnglish (US)
Pages (from-to)3308-3313
Number of pages6
JournalPhysical Review B
Issue number8
StatePublished - 1977

ASJC Scopus subject areas

  • Condensed Matter Physics


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