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Zollner, Klaus ; Fabian, Jaroslav

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

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Zollner, Klaus and Fabian, Jaroslav (2022) Data archive of Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX3. [Dataset]

DOI to cite this document: 10.5283/epub.59322


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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Item typeDataset
Journal or Publication TitlePhys. Rev. B
PublisherAMER PHYSICAL SOC
Open Access TypePrimary Publication
Place of PublicationCOLLEGE PK
Volume106
Page Range035137
Date20 July 2022
Date of publication09 Oct 2024 08:11
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
StatusUnpublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-593225
Item ID59322

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