Temperature-dependent magnetic behavior of ideal and stepped Fe surfaces -art. no. 094403

We present a theoretical study of the magnetic properties at finite tempera ture of the ideal (001), (110), and (111) Fe surfaces as well as a stepped surface. The spin-polarized electronic structure at a given temperature is determined by solving self-consistently a one-particle d-band model Hamilto nian in the real space, in which correlation effects are included in a temp erature-dependent splitting parameter. We first compare our results for the (001) crystallographic orientation with the experimental trends and with a previous work of Hasegawa using a functional-integral method, which will s erve us as a test. The decrease of the magnetic moment as increasing temper ature is analyzed at the three different orientations and is compared with the bulk case. Finally, a prototypical nonideal and more realistic system ( stepped surface) is also investigated. The applicability of the model to th e study of other complex systems like supported clusters or surfaces with d efects is discussed.