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Spin–orbit coupling in low‐dimensional gold
Author(s) -
Hüger E.,
Zelený M.,
Káňa T.,
Šob M.
Publication year - 2008
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200802040
Subject(s) - spin–orbit interaction , ab initio , electronic structure , electronic band structure , coupling (piping) , local density approximation , relaxation (psychology) , condensed matter physics , ab initio quantum chemistry methods , chemistry , photoemission spectroscopy , spin (aerodynamics) , molecular physics , materials science , x ray photoelectron spectroscopy , computational chemistry , physics , nuclear magnetic resonance , molecule , thermodynamics , psychology , social psychology , metallurgy , organic chemistry
We present experimental and theoretical evidence of the role played by the spin–orbit coupling in the electronic structure of a pseudomorphic Au monolayer on Nb(001) substrate. The bands found with the help of the angle‐resolved ultraviolet photoelectron spectroscopy (ARUPS) are compared with those obtained from ab initio self‐consistent calculations by the VASP and WIEN2k codes. The slab calculations are performed including geometric relaxation and using both the generalized‐gradient (GGA) and local‐density (LDA) approximations for the exchange–correlation energy. The dispersions and energy positions of the calculated bands agree with the experimentally determined band structure only if the LDA is used and the spin–orbit coupling is included. Therefore, both the structure relaxation and spin–orbit coupling are essential in understanding the electronic structure of the Au/Nb(001) system.(© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)