%0 Journal Article
%A Caciuc, Vasile
%A Atodiresei, Nicolae
%A Blügel, Stefan
%T Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles
%J Physical review materials
%V 2
%N 8
%@ 2475-9953
%C College Park, MD
%I APS
%M FZJ-2018-07525
%P 084001
%D 2018
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000440830800001
%R 10.1103/PhysRevMaterials.2.084001
%U https://juser.fz-juelich.de/record/858680