The magnetic moments and hyperfine fields at iron sites embedded in Rh, Pd and Ag face centered cubic structures were calculated using the first principle discrete variational method (DVM) and the full-potential linear-augment plane wave (FP-LAPW) method. In DVM the systems were represented by, clusters of atoms, while in FP-LAPW supercells were used. The objectives of this work are to compare and contrast results from the two different computational methods in addition to comparison to experimental data. Large magnetic moments were obtained for iron in Pd, relatively smaller moments for iron in Ag and smaller moments for iron in Rh. Iron atoms were found to couple ferromagnetically to Pd atoms and antiferromagnetically to Rh. No moment is induced on the Ag atom.
ASJC Scopus subject areas
- Condensed Matter Physics