Journal
EUROPHYSICS LETTERS
Volume 67, Issue 1, Pages 90-95Publisher
EDP SCIENCES S A
DOI: 10.1209/epl/i2004-10036-6
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The electronic structure of Cu(111) and Ni(111) free surfaces and of Ni-Cu structures on the Cu (111) surface is studied from ab initio calculations. Systems ending on a Ni layer are found to be magnetic. The spin splitting of the Ni d band raises the position of some minority Ni d(xz,yz) states which then lie in the energy range where the Shockley state should appear. This results in a strong sp-d hybridization of the spin-down components which furthermore depends on the k momentum. As a result, the Shockley state of Ni-terminated surfaces is spin polarized. The ab initio results are compared to recent STM experiments.
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