This title appears in the Scientific Report : 2018 

Screening of long-range Coulomb interaction in graphene nanoribbons: Armchair versus zigzag edges
Hadipour, H. (Corresponding author)
Sasioglu, Ersoy (Corresponding author) / Bagherpour, F. / Friedrich, Christoph / Blügel, S. / Mertig, I.
Quanten-Theorie der Materialien; IAS-1
Quanten-Theorie der Materialien; PGI-1
Physical review / B covering condensed matter and materials physics, 98 (2018) 20, S. 205123
Woodbury, NY Inst. 2018
Journal Article
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
Please use the identifier: in citations.
Please use the identifier: in citations.
We study the electronic screening of the long-range Coulomb interaction in graphene nanoribbons (GNRs) with armchair and zigzag edges as a function of the ribbon width by employing ab initio calculations in conjunction with the random-phase approximation. We find that in GNRs with armchair edges quantum confinement effects lead to oscillatory behavior of the on-site screened Coulomb interaction with the ribbon width. Furthermore, the reduced dimensionality and the existence of a band gap result in a nonconventional screening of the Coulomb interaction; that is, it is screened at short distances and antiscreened at intermediate distances, and finally, it approaches the bare (unscreened) interaction at large distances. In the case of GNRs with zigzag edges the presence of edge states strongly affects the screening, which leads to a strong reduction of the effective on-site Coulomb interaction (Hubbard U) parameters at the edge. We find that the interactions turn out to be local; the nonlocal part is strongly screened due to edge states, making GNRs with zigzag edges correlated materials. On the basis of the calculated effective Coulomb interaction parameter U, we discuss the appearance of ferromagnetism at zigzag edges of GNRs within the Stoner model.