This title appears in the Scientific Report : 2017 

Creating anisotropic spin-split surface states in momentum space by molecular adsorption
Friedrich, Rico (Corresponding author)
Caciuc, Vasile / Zimmermann, Bernd / Bihlmayer, Gustav / Atodiresei, Nicolae / Blügel, Stefan
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 96 (2017) 8, S. 085403
Woodbury, NY Inst. 2017
10.1103/PhysRevB.96.085403
Journal Article
Structural, electronic and magnetic properties of hybrid interfaces
Magnetic Anisotropy of Metallic Layered Systems and Nanostructures
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.96.085403 in citations.
Please use the identifier: http://hdl.handle.net/2128/15152 in citations.
In this ab initio study we demonstrate that molecular adsorption on a surface Rashba system can be used to modulate the surface electronic structure in different momentum space directions, i.e., to create anisotropic spin splittings in k space. This effect is rooted in the asymmetric adsorption of the molecules on the surface in a hollow site which breaks the surface symmetry. More specifically, we demonstrate that the physisorbed NH3 has a small influence on the surface Rashba states and only gives rise to variations of the surface state Rashba parameters up to a factor of 1.4 over the surface Brillouin zone. In contrast, the chemisorption of BH3 leads to variations of the Rashba parameter by more than a factor of 2.5. Consequently, the anisotropy of the Rashba-split-surface states induced by molecular adsorption also gives rise to a modulation of the surface state spin texture, i.e., the out-of-plane spin polarization varies along different k directions by up to 70% for the occupied states. This offers the possibility to change the spin direction from in-plane to predominantly out-of-plane by modifying the electronic momentum by 90°.