1. Department of Biomaterials, iba e.V., Rosenhof, 37308 Heilbad Heiligenstadt, Germany;2. Faculty of Chemistry, Brno University of Technology, Purkyňova 118, 612 00 Brno, Czech Republic;3. Institute of Physics of Materials, Academy of Sciences of the Czech Republic, v.v.i., ?i?kova 22, 616 62 Brno, Czech Republic;4. Faculty of Mechanical Engineering, Brno University of Technology, Technická 2, 616 69 Brno, Czech Republic;5. Department of Chemistry, Faculty of Science, Masaryk University, Kotlá?ská 2, 611 37 Brno, Czech Republic
Abstract:
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.
