Magnetism of a single transition-metal impurity on the [0 0 1] surface of Cu and in the bulk

Abstract

We present self-consistent ab-initio calculations for the electronic structure of Cr, Mn, and Fe impurities on the Cu ( 0 0 1 ) and Cu ( 1 1 1 ) surfaces as well as in the copper bulk. We confirm the general statement about the enhancement of the impurity magnetic moment in the surface layer of Cu (in comparison to the impurity in the Cu bulk) due to a reduced coordination number. We have found neither a large charge transfer, nor a significant magnetic moment at the Cu atoms neighbouring the impurities on the [0 0 1] surface of copper, which were incorrectly found recently by another authors.