Surface magnetic moments and electronic structure of Cr(100), Fe(100), and Ni(100) near the Fermi level

Abstract

The results of the ab initio self-consistent spin-polarized FLAPW calculations of the electronic structure of seven-layer Cr(100), Fe(100), and Ni(100) films are presented. Theoretical work function and layer-by-layer magnetic moments are obtained. The possibility of comparing data obtained in experiment and first-principles calculations is discussed. In this connection the values of the layer-by-layer magnetic moments m( r , E F), corresponding to some energy interval (about 0.2 eV) just below the Fermi level are defined. It is shown for the cases of Cr(100), Fe(100), and Ni(100) films that the values of ordinary layer-by-layer magnetic moments m( r ) may differ greatly from those calculated near the Fermi level. The magnetization of surface layers may even have the opposite signs. This difference can account for the possible strong deviations between the computational results on the surface magnetic properties and those obtained by some experimental techniques engaging electrons located near the Fermi level in the energy spectrum (e.g., scanning tunneling microscopy).