Multilayer relaxation and magnetism of a high-index transition metal surface: Fe(310) - art. no. 245401

Structural, electronic, and magnetic properties of the Fe(310) surface are studied using first-principles full-potential linearized augmented plane wa ve method within the generalized gradient approximation. Sizable multilayer relaxation is found to extend to the seventh layer from the surface. While low-energy electron diffraction (LEED) and first-principles calculations o n multilayer relaxations generally agree for low-index surfaces, there is a disagreement for this high-index surface. We conjecture that this disagree ment might be due to the small data set and variational freedom in the LEED analysis. The spin magnetic moment of the Fe(310) surface and subsurface a toms is enhanced to 2.85 mu (B) and 2.65 mu (B), from a bulk value of 2.23 mu (B). The surface layer enhancement is smaller than that in Fe(100) and l arger than that in Fe(111), although-all three surfaces have the same coord ination number. Subsurface layers are found to play an important role in th e magnetization of the surface atoms in the case of an open surface, where the vacuum affects more atomic layers.