Self-consistent embedded-cluster model for magnetic impurities: β′NiAl

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


Substitutional transition metal impurities occupying either A or B sites in AB intermetallic compounds with CsCl structure have been treated by a self-consistent molecular-orbital method. The electronic energy levels and charge and spin densities of MX8 clusters representing a central atom and its nearest neighbors have been calculated in the Hartree-Fock-Slater spin-polarized model, using a numerical discrete variational method. The crystal lattice is included through a self-consistent empirical pseudopotential scheme. Results for Fe, Ni, and Co impurities in β′-NiAl are discussed in connection with experimental resistivity, Mössbauer isomer shift, and NMR data.

Original languageEnglish (US)
Pages (from-to)1543-1544
Number of pages2
JournalJournal of Applied Physics
Issue number3
StatePublished - 1978

ASJC Scopus subject areas

  • General Physics and Astronomy


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