3d IMPURITIES ON THE (001) SURFACE OF Fe

摘要

We present a detailed ab-initio study of the electronic and magnetic properties of single 3d impurities on the Fe(001) surface. The calculations are based on local density functional theory and apply a KKR-Green function method for impurities on surfaces. Our study includes: (ⅰ) the magnetic moments of the impurities, (ⅱ) the energetics and in particular the direct exchange process, and (ⅲ) scanning tunneling spectra of the impurities. The results are compared with STM observations for Cr/Fe(001).