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Zollner, Klaus ; Fabian, Jaroslav

Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX3

Zollner, Klaus and Fabian, Jaroslav (2022) Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX3. Phys. Rev. B 106, 035137.

Date of publication of this fulltext: 13 Feb 2023 15:09
Article
DOI to cite this document: 10.5283/epub.53709


Abstract

We investigate the electronic band structure of graphene on a series of two-dimensional magnetic transition -metal phosphorus trichalcogenide monolayers, MPX3 with M = {Mn,Fe,Ni,Co} and X = {S,Se}, with first-principles calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and sublattice resolved proximity-induced exchange couplings (lambda(A)(ex) and ...

We investigate the electronic band structure of graphene on a series of two-dimensional magnetic transition -metal phosphorus trichalcogenide monolayers, MPX3 with M = {Mn,Fe,Ni,Co} and X = {S,Se}, with first-principles calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and sublattice resolved proximity-induced exchange couplings (lambda(A)(ex) and lambda(B)(ex)) from the low-energy Dirac bands of the proximitized graphene. Depending on the magnetic phase of the MPX3 layer (ferromagnetic and three antiferromagnetic ones), completely different Dirac dispersions can be realized with exchange splittings ranging from 0 to 10 meV. Remarkably, not only the magnitude of the exchange couplings depends on the magnetic phase, but also the global sign and the type. Important, one can realize uniform (lambda(A)(ex) approximate to lambda(B)(ex)) and staggered (lambda(A)(ex) approximate to -lambda(B)(ex)) exchange couplings in graphene. From selected cases we find that the interlayer distance, as well as a transverse electric field, are efficient tuning knobs for the exchange splittings of the Dirac bands. More specifically, decreasing the interlayer distance by only about 10%, a giant fivefold enhancement of proximity exchange is found, while applying few V/nm of electric field, provides tunability of proximity exchange by tens of percent. We have also studied the dependence on the Hubbard U parameter and find it to be weak. Moreover, we find that the effect of SOC on the proximitized Dirac dispersion is negligible compared to the exchange coupling.



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Details

Item typeArticle
Journal or Publication TitlePhys. Rev. B
Publisher:American Physical Society
Open Access Type:Due to SHERPA/RoMEO
Place of Publication:COLLEGE PK
Volume:106
Page Range:035137
Date20 July 2022
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian
Identification Number
ValueType
10.1103/PhysRevB.106.035137DOI
KeywordsNEUTRON-DIFFRACTION; SPIN; GRAPHITE; MNPSE3;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-537093
Item ID53709

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