Publications in Scientific Journals:
M. Ondracek, F. Maca, J. Kudrnovsky, J. Redinger:
"Surface resonance on the NiFe(001) alloy surface";
Czechoslovak Journal of Physics,
First principles calculations based on density-functional theory are used to investigate
the geometrical and electronic structure of a NiFe(001) invar surface.W e 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.
Created from the Publication Database of the Vienna University of Technology.