22. 01. 2008
S. L. Dudarev · P. M. Derlet
Evidence for the significant part played by magnetism in the picture of interatomic interactions in iron and iron-based alloys has recently emerged from density functional studies of the structure of radiation induced defects. In this paper we examine the range of validity of the currently available model interatomic potentials for magnetic iron, investigate the effect of electron–electron interaction on the strength of chemical bonding between atoms, follow the link between the multi-band Hubbard and the Stoner models, and review the concepts underlying the recent development of a semi-empirical magnetic interatomic potential.