SURFACE MAGNETIC-MOMENTS AND ELECTRONIC-STRUCTURE OF CR(100), FE(100), AND NI(100) NEAR THE FERMI-LEVEL

The results of the ab initio self-consistent spin-polarized FLAPW calc ulations of the electronic structure of seven-layer Cr(100), Fe(100), and Ni(100) films are presented. Theoretical work function and layer-b y-layer magnetic moments are obtained. The possibility of comparing da ta obtained in experiment and first-principles calculations is discuss ed. In this connection the values of the layer-by-layer magnetic momen ts m(r, E(F)), corresponding to some energy interval (about 0.2 eV) ju st 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 n ear the Fermi level. The magnetization of surface layers may even have the opposite signs. This difference can account for the possible stro ng deviations between the computational results on the surface magneti c properties and those obtained by some experimental techniques engagi ng electrons located near the Fermi level in the energy spectrum (e.g. , scanning tunneling microscopy).