Journal Article

FZJ-2018-07525

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles

Caciuc, V.FZJ* ; Atodiresei, N. (Corresponding author)FZJ* ; Blügel, S.FZJ*

2018
APS College Park, MD

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Please use a persistent id in citations: http://hdl.handle.net/2128/20975  doi:10.1103/PhysRevMaterials.2.084001

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Structural, electronic and magnetic properties of hybrid interfaces (jias10_20161101) (jias10_20161101)
4. Hybrid 2D-based interfaces from first principles (jias1e_20180501) (jias1e_20180501)

Appears in the scientific report 2018

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; Science Citation Index Expanded ; Web of Science Core Collection

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