TY  - JOUR
AU  - Caciuc, Vasile
AU  - Atodiresei, Nicolae
AU  - Blügel, Stefan
TI  - Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles
JO  - Physical review materials
VL  - 2
IS  - 8
SN  - 2475-9953
CY  - College Park, MD
PB  - APS
M1  - FZJ-2018-07525
SP  - 084001
PY  - 2018
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000440830800001
DO  - DOI:10.1103/PhysRevMaterials.2.084001
UR  - https://juser.fz-juelich.de/record/858680
ER  -