This title appears in the Scientific Report :
2018
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.
Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles
Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles
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...
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Personal Name(s): | Caciuc, Vasile |
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Atodiresei, Nicolae (Corresponding author) / Blügel, Stefan | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical review materials, 2 (2018) 8, S. 084001 |
Imprint: |
College Park, MD
APS
2018
|
DOI: |
10.1103/PhysRevMaterials.2.084001 |
Document Type: |
Journal Article |
Research Program: |
Hybrid 2D-based interfaces from first principles Structural, electronic and magnetic properties of hybrid interfaces Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
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. |