Canonical band theory of the volume and structure dependence of the iron magnetic moment

Abstract
The ferromagnetic moment at 0°K of bcc, hcp and fcc Fe has been obtained as a function of atomic volume from self‐consistent, spin‐polarized band calculations employing the atomic sphere approximation and the local spin density approximation for exchange and correlation. Our results are in agreement with the measured bcc moment and its volume dependence, they indicate a very strong volume dependence of the hcp and fcc moments near the normal atomic volume, and they explain the pressure induced (bcc,ferromagnetic) → (hcp,paramagnetic) transition around 100 kb. These results have a simple interpretation in terms of the Stoner criterion and the bcc, hcp and fcc canonical d state densities.