This title appears in the Scientific Report : 2018 

Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles
Caciuc, Vasile
Atodiresei, Nicolae (Corresponding author) / Blügel, Stefan
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review materials, 2 (2018) 8, S. 084001
College Park, MD APS 2018
10.1103/PhysRevMaterials.2.084001
Journal Article
Hybrid 2D-based interfaces from first principles
Structural, electronic and magnetic properties of hybrid interfaces
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://dx.doi.org/10.1103/PhysRevMaterials.2.084001 in citations.
Please use the identifier: http://hdl.handle.net/2128/20975 in citations.
In our density functional theory study we systematically explored how the interaction between magnetic and nonmagnetic transition metal dichalcogenide (TMD) monolayers and a magnetic Fe/Ir(111) electrode reciprocally modifies their electronic and magnetic properties. From an electronic point of view, all investigated semiconductor TMDs become metallic upon adsorption on the Fe/Ir(111) substrate related to a rather strong TMD-Fe/Ir(111) hybridization. On the other hand, from a magnetic point of view, the TMD-surface hybridization leads to a spin-imbalanced electronic structure of such hybrid systems with system-specific features. Additionally, the calculated exchange coupling constants for the Fe surface atoms evidenced a stronger magnetic interaction upon TMD adsorption as compared to the case of the clean surface. This observation indicates the presence of a magnetic hardening of the exchange coupling constants similarly to the case of molecular systems on magnetic surfaces, which emphasizes the generality of this adsorbate-induced effect on magnetic substrates.