Magnetic interactions in iron

M. E. Elzain*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


A first-principles discrete variational method in the local density approximation is used to calculate the local properties at Fe sites in Fe(N,M) clusters representing alpha -iron. Here N and M are the respective numbers of antiferromagnetically coupled Fe atoms at the nearest neighbour (NN) and the next nearest neighbour (NNN) sites of the central atom. The local magnetic moment was found to increase slightly with N, reach a maximum and decrease with further N values. A large moment is obtained for N=0 and M=6. The magnitude of the magnetic hyperfine field was found to decrease linearly with increasing N for fixed M. The average quantities are also calculated treating the AFM atoms as impurities in the alpha -iron lattice. A model is presented which attempts to understand the coupling of the central atom to its NN and NNN as being accomplished through T2g and Eg states respectively.

Original languageEnglish
Article number007
Pages (from-to)7919-7926
Number of pages8
JournalJournal of Physics: Condensed Matter
Issue number39
Publication statusPublished - 1992

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


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