Local magnetic properties of BCC Fe–Cu alloys

Abstract

We performed first-principles spin-polarized molecular cluster calculations with the discrete variational method within the framework of the local-density approximation of density-functional theory to study BCC Fe–Cu alloys. Our results indicate that both Fermi contact field and magnetic moment per Fe atom in iron-rich alloys are strongly affected by the local symmetry. At the interface between two thick slabs of iron and copper a first investigation shows an enhanced value for the hyperfine magnetic at the iron sites, although the Fe moment has a value which is close to that for bulk atoms.