Spin-orbit coupling in nearly metallic chiral carbon nanotubes:
V. Maslyuk, R. Gutiérrez, G. Cuniberti
Phys. Chem. Chem. Phys. 19, 8848-8853 (2017)
Here, we present an accurate implementation of spin-orbit interactions in a density-functional theory framework including both core and valence orbital contributions, thus using the full potential of the system. We find that the spin-splitting of the frontier bands of armchair nanotubes is of the order of several mu eV and does not strongly depend on the diameter of the nanotube.