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Konschuh, Sergej ; Gmitra, Martin ; Fabian, Jaroslav

Tight-binding theory of the spin-orbit coupling in graphene

Konschuh, Sergej, Gmitra, Martin and Fabian, Jaroslav (2010) Tight-binding theory of the spin-orbit coupling in graphene. Physical Review B (PRB) 82 (24), p. 245412.

Date of publication of this fulltext: 06 Dec 2011 06:56
Article
DOI to cite this document: 10.5283/epub.22864


Abstract

The spin-orbit coupling in graphene induces spectral gaps at the high-symmetry points. The relevant gap at the Gamma point is similar to the splitting of the p orbitals in the carbon atom, being roughly 8.5 meV. The splitting at the K point is orders of magnitude smaller. Earlier tight-binding theories indicated the value of this intrinsic gap of 1 mu eV, based on the sigma-pi coupling. ...

The spin-orbit coupling in graphene induces spectral gaps at the high-symmetry points. The relevant gap at the Gamma point is similar to the splitting of the p orbitals in the carbon atom, being roughly 8.5 meV. The splitting at the K point is orders of magnitude smaller. Earlier tight-binding theories indicated the value of this intrinsic gap of 1 mu eV, based on the sigma-pi coupling. All-electron first-principles calculations give much higher values, between 25 and 50 mu eV, due to the presence of the orbitals of the d symmetry in the Bloch states at K. A realistic multiband tight-binding model is presented to explain the effects the d orbitals play in the spin-orbit coupling at K. The pi-sigma coupling is found irrelevant to the value of the intrinsic spin-orbit-induced gap. On the other hand, the extrinsic spin-orbit coupling (of the Bychkov-Rashba type), appearing in the presence of a transverse electric field, is dominated by the pi-sigma hybridization, in agreement with previous theories. Tight-binding parameters are obtained by fitting to first-principles calculations, which also provide qualitative support for the model when considering the trends in the spin-orbit-induced gap in graphene under strain. Finally, an effective single-orbital next-nearest-neighbor hopping model accounting for the spin-orbit effects is derived.



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Details

Item typeArticle
Journal or Publication TitlePhysical Review B (PRB)
Publisher:AMER PHYSICAL SOC
Place of Publication:COLLEGE PK
Volume:82
Number of Issue or Book Chapter:24
Page Range:p. 245412
DateDecember 2010
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian
Identification Number
ValueType
10.1103/PhysRevB.82.245412DOI
Classification
NotationType
31.15.ae, 71.15.Mb, 31.15.aj, 71.90.+qPACS
KeywordsGAS;
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-228645
Item ID22864

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