Surface resonance on the NiFe(001) alloy surface |
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Authors: | Martin Ondracek Frantisek Maca Josef Kudrnovsky Josef Redinger |
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Institution: | (1) Institute of Physics, Acad. Sci. CR, Na Slovance 2, CZ-182 21 Praha 8, Czech Republic;(2) Center for Comput. Materials Science, Getreidemarkt 9/131, A-1060 Vienna, Austria |
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Abstract: | 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.
Presented at the X-th Symposium on Suface Physics, Prague, Czech Republic, July 11–15, 2005. |
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Keywords: | nickel iron alloy surface electronic structure surface geometry density functional calculations |
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