This title appears in the Scientific Report : 2017 

Designing the Rashba spin texture by adsorption of inorganic molecules
Friedrich, Rico (Corresponding author)
Caciuc, Vasile / 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
New journal of physics, 19 (2017) S. 043017
[Bad Honnef] Dt. Physikalische Ges. 2017
10.1088/1367-2630/aa64a1
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/10.1088/1367-2630/aa64a1 in citations.
Please use the identifier: http://hdl.handle.net/2128/14316 in citations.
Using the physisorption and chemisorption of inorganic molecules on BiAg$_2$/Ag(111) we demonstrate from first principles that the spin-orbit splitting and the spin direction of surface Rashba-split states can be manipulated selectively. Although NH$_3$ is physisorbed, it nevertheless leads to a slight enhancement of the outward buckling of the surface Bi that increases the magnitude of the Rashba splitting. On the other hand, the weakly chemisorbed BH$_3$ determines a strong inward relaxation of the surface Bi such that the occupied Rashba state shifts into Ag bulk states while a new unoccupied one is induced. Importantly, for the BH$_3$--BiAg$_2$/Ag(111) system the size of the out-of-plane spin polarization is significantly larger than the in-plane one at variance with the clean surface case.