First principles calculations based on density-functional theory are used to investigate the geometrical and electronic structure of a NiFe(001) invar surface. We use different ordered as well as alloy fcc-like structures to simulate the system. Ab initio atomic force minimizations show that the (001) invar surface is rumpled; Fe atoms are shifted outwards, Ni atoms inwards. A surface resonance is observed at (0.1-1.0) eV below the Fermi level, depending on the chemical ordering at and below the surface. Our calculations show that this resonance is pronounced in iron-rich surface regions. : 73.20.-r
PACS