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

Copper adatoms on graphene: Theory of orbital and spin-orbital effects

Frank, Tobias, Irmer, Susanne, Gmitra, Martin , Kochan, Denis und Fabian, Jaroslav (2017) Copper adatoms on graphene: Theory of orbital and spin-orbital effects. Physical Review B 95 (3).

Veröffentlichungsdatum dieses Volltextes: 20 Mrz 2019 12:51
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.38820


Zusammenfassung

We present a combined DFT and model Hamiltonian analysis of spin-orbit coupling in graphene induced by copper adatoms in the bridge and top positions, representing isolated atoms in the dilute limit. The orbital physics in both systems is found to be surprisingly similar, given the fundamental difference in the local symmetry. In both systems the Cu p and d contributions at the Fermi level are ...

We present a combined DFT and model Hamiltonian analysis of spin-orbit coupling in graphene induced by copper adatoms in the bridge and top positions, representing isolated atoms in the dilute limit. The orbital physics in both systems is found to be surprisingly similar, given the fundamental difference in the local symmetry. In both systems the Cu p and d contributions at the Fermi level are very similar. Based on the knowledge of orbital effects we identify that the main cause of the locally induced spin-orbit couplings are Cu p and d orbitals. By employing the DFT+U formalism as an analysis tool we find that both the p and d orbital contributions are equally important to spin-orbit coupling, although p contributions to the density of states are much higher. We fit the DFT data with phenomenological tight-binding models developed separately for the top and bridge positions. Our model Hamiltonians describe the low-energy electronic band structure in the whole Brillouin zone and allow us to extract the size of the spin-orbit interaction induced by the local Cu adatom to be in the tens of meV. By application of the phenomenological models to Green's function techniques, we find that copper atoms act as resonant impurities in graphene with large lifetimes of 50 and 100 fs for top and bridge, respectively.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:95
Nummer des Zeitschriftenheftes oder des Kapitels:3
Datum2017
InstitutionenPhysik > Institut für Theoretische Physik
Physik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Jaroslav Fabian
Identifikationsnummer
WertTyp
10.1103/PhysRevB.95.035402DOI
Stichwörter / KeywordsSPINTRONICS; 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-388201
Dokumenten-ID38820

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