Journal
SURFACE SCIENCE
Volume 602, Issue 4, Pages 893-905Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2007.12.018
Keywords
density functional calculations; surface states; spin-orbit coupling; photoelectron spectroscopy
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We compare the electronic structure of the unreconstructed Au(111) surface calculated within density functional theory by means of plane waves and fully-relativistic ultrasoft pseudo-potentials (US-PPs) on one hand, and scalar relativistic US-PPs oil the other hand, where spin-orbit is not included. Several surface states are identified and discussed, in particular their character and spin polarization caused by the spin-orbit interaction. Besides the well known splitting of the L-gap shallow surface state near the Fermi energy, the spin-orbit interaction generates, modifies, and splits many other deep surface states in the range 1-10 eV below E-F. The existence and spin-orbit splitting of these deeper states should be experimentally detectable by angle-resolved photoelectron spectroscopy. (C) 2007 Elsevier B.V. All rights reserved.
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