Temperature-dependent magnetic behavior of ideal and stepped Fe surfaces

Abstract

We present a theoretical study of the magnetic properties at finite temperature 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 Hamiltonian in the real space, in which correlation effects are included in a temperature-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 serve us as a test. The decrease of the magnetic moment as increasing temperature 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 the study of other complex systems like supported clusters or surfaces with defects is discussed.