Theory of localized magnetic moments in metals I finite cluster approach

B. Delley, D. E. Ellis, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of FeAg and FePd. Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μB and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μB but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal - in essential agreement with experiment for this giant moment system.

Original languageEnglish
Pages (from-to)71-86
Number of pages16
JournalJournal of Magnetism and Magnetic Materials
Issue number1
Publication statusPublished - Nov 1982

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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