411. 

Spin-orbit coupling in nearly metallic chiral carbon nanotubes:

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.

online .pdf paper (for personal use only) 10.1039/c7cp00059f export BibTeX citation (txt file) export EndNote citation (ris file)