Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles
Résumé
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 ${\bf K}$ 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 $10^{-3}\mu_B$), 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 $n \sim 7 \times 10^{11}$ cm$^{-2}$ the gap closes. Charge density wave instabilities with $\sqrt{3}\times\sqrt{3}$ periodicity do not occur.