Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles

Betül Pamuk, Jacopo Baima, Francesco Mauri, and Matteo Calandra
Phys. Rev. B 95, 075422 – Published 21 February 2017

Abstract

We investigate the occurrence of magnetic and charge density wave instabilities in rhombohedral-stacked multilayer (three to eight layers) graphene by first principles calculations including exact exchange. Neglecting spin polarization, an extremely flat surface band centered at the special point K of the Brillouin zone occurs at the Fermi level. Spin polarization opens a gap in the surface state by stabilizing an antiferromagnetic state. The top and the bottom surface layers are weakly ferrimagnetic in-plane (net magnetization smaller than 103μB) and are antiferromagnetic coupled to each other. This coupling is propagated by the out-of-plane antiferromagnetic coupling between the nearest neighbors. The gap is very small in a spin-polarized generalized gradient approximation, while it is proportional to the amount of exact exchange in hybrid functionals. For trilayer rhombohedral graphene it is 38.6 meV in PBE0, in agreement with the 42 meV gap found in experiments. We study the temperature and doping dependence of the magnetic gap. At electron doping of n7×1011 cm2 the gap closes. Charge density wave instabilities with 3×3 periodicity do not occur.

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  • Received 17 October 2016

DOI:https://doi.org/10.1103/PhysRevB.95.075422

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Betül Pamuk1, Jacopo Baima1, Francesco Mauri2,3,*, and Matteo Calandra1,†

  • 1CNRS, UMR 7590 and Sorbonne Universités, UPMC Univ Paris 06, IMPMC–Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie, 4 place Jussieu, F-75005, Paris, France
  • 2Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Rome, Italy
  • 3Graphene Labs, Fondazione Istituto Italiano di Tecnologia, Via Morego, I-16163 Genoa, Italy

  • *francesco.mauri@uniroma1.it
  • matteo.calandra@impmc.upmc.fr

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Issue

Vol. 95, Iss. 7 — 15 February 2017

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