Theory of spin-orbit coupling in bilayer graphene

TL;DR

This paper presents a first-principles theoretical analysis of spin-orbit coupling in bilayer graphene, revealing that the effects mainly originate from single-layer properties and are influenced by an external electric field.

Contribution

The study develops a tight-binding model fitted to first-principles calculations, elucidating the intrinsic and extrinsic spin-orbit effects in bilayer graphene.

Findings

Intrinsic spin-orbit splitting is about 24 μeV at K points.

Electric field induces a band gap and spin splitting proportional to the field.

The tight-binding model accurately reproduces the band structure and spin splittings.

Abstract

Theory of spin-orbit coupling in bilayer graphene is presented. The electronic band structure of the AB bilayer in the presence of spin-orbit coupling and a transverse electric field is calculated from first-principles using the linearized augmented plane wave method implemented in the WIEN2k code. The first-principles results around the K points are fitted to a tight-binding model. The main conclusion is that the spin-orbit effects in bilayer graphene derive essentially from the single-layer spin-orbit coupling which comes almost solely from the d orbitals. The intrinsic spin-orbit splitting (anticrossing) around the K points is about 24\mu eV for the low-energy valence and conduction bands, which are closest to the Fermi level, similarly as in the single layer graphene. An applied transverse electric field breaks space inversion symmetry and leads to an extrinsic (also called Bychkov-Rashba) spin-orbit splitting. This splitting is usually linearly proportional to the electric field. The peculiarity of graphene bilayer is that the low-energy bands remain split by 24\mu eV independently of the applied external field. The electric field, instead, opens a semiconducting band gap separating these low-energy bands. The remaining two high-energy bands are spin-split in proportion to the electric field; the proportionality coefficient is given by the second intrinsic spin-orbit coupling, whose value is 20\mu eV. All the band-structure effects and their spin splittings can be explained by our tight-binding model, in which the spin-orbit Hamiltonian is derived from symmetry considerations. The magnitudes of intra- and interlayer couplings---their values are similar to the single-layer graphene ones---are determined by fitting to first-principles results.