First-principles studies of the magnetic hyperfine field in Fe multilayers

Abstract

A detailed theoretical study of the magnetic moments and magnetic hyperfine fields in several Fe multilayers (Fe fcc(001)/5X fcc(001), X=Cu and Ag, and Fe bcc(001)/5X fcc(001), X=Ag and Au) as well as in bulk Fe is presented. The calculations have been performed using the spin-polarized, relativistic linear muffin-tin orbital (SPR-LMTO) method of band structure calculation. Therefore, not only the contribution to the hyperfine fields due to the conventional Fermi contact interaction but also due to the spin dipolar and orbital contributions induced by the crystal field and by spin-orbit coupling are accounted for. To decompose the hyperfine field of non-s-electrons into these contributions it has been assumed that they are proportional to the corresponding so-called magnetic dipole moment and the orbital magnetic moment, respectively. In contrast to previous results for pure metals and alloys not only the orbital but also the spin dipolar hyperfine field was found to be non-negligible. The anisotropy of the hyperfine field determined by calculations for in-plane and perpendicular orientation of the magnetisation was found to be very pronounced and closely connected with the corresponding anisotropy of the magnetic dipole moment and the orbital moment.