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Zollner, Klaus ; Frank, Tobias ; Irmer, Susanne ; Gmitra, Martin ; Kochan, Denis ; Fabian, Jaroslav

Spin-orbit coupling in methyl-functionalized graphene

Artikel

Zollner, Klaus, Frank, Tobias, Irmer, Susanne, Gmitra, Martin , Kochan, Denis und Fabian, Jaroslav (2016) Spin-orbit coupling in methyl-functionalized graphene. Physical Review B (PRB) 93, 045423.

DOI zum Zitieren dieses Dokuments: 10.5283/epub.34900


Zusammenfassung

We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2 x 2 graphene supercell functionalized with one methyl admolecule. The calculated spin-orbit splittings are up to 0.6 meV. The dilute limit is deduced by investigating a large, 7 x 7, ...

We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2 x 2 graphene supercell functionalized with one methyl admolecule. The calculated spin-orbit splittings are up to 0.6 meV. The dilute limit is deduced by investigating a large, 7 x 7, supercell with one methyl admolecule. The electronic band structure of this supercell is fitted to a symmetry-derived effective Hamiltonian, allowing us to extract specific hopping parameters including intrinsic, Rashba, and pseudospin inversion asymmetry spin-orbit terms. These proximity-induced spin-orbit parameters have magnitudes of about 1 meV, giant compared to pristine graphene whose intrinsic spin-orbit coupling is about 10 mu eV. We find that the origin of this giant local enhancement is the sp(3) corrugation and the breaking of local pseudospin inversion symmetry, as in the case of hydrogen adatoms. Similarly to hydrogen, also methyl acts as a resonant scatterer, with a narrow resonance peak near the charge neutrality point. We also calculate STM-like images showing the local charge densities at different energies around methyl on graphene.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B (PRB)
VerlagAMER PHYSICAL SOC
Open Access ArtSHERPA/RoMEO
Ort der VeröffentlichungCOLLEGE PK
Band93
Seitenbereich045423
Datum2016
Veröffentlichungsdatum28 Nov 2016 14:14
InstitutionenPhysik > Institut für Theoretische Physik
Identifikationsnummer
WertTyp
10.1103/PhysRevB.93.045423DOI
Stichwörter / KeywordsAUGMENTED-WAVE METHOD; PSEUDOPOTENTIALS; SPINTRONICS; ATOMS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-349006
Dokumenten-ID34900

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