FIRST PRINCIPLES SLAB RELAXATION STUDY OF THE TiFe(001) SURFACE

Abstract

We have performed Density Functional Theory calculations in the Generalized Gradients Approximation for the (001) surface of the intermetallic compound TiFe . We have focused on the interplay between spin polarization and surface relaxations, and the influence of the chemical species at the surface. We found that the surface shows a magnetic ordering. The magnetic moment at the surface layer depends strongly on the surface termination, being much larger for the case of Fe than Ti termination (3.11 and 0.29 μB/atom, respectively). The magnetic moments show an alternating behavior with a slow decaying as we go inside the material. On the other hand, the modification of the atomic positions due to the surface relaxation results in a very small influence on the magnetic moment with respect to the ideal, nonrelaxed configuration.