The spin-polarized electron transport properties of metallic carbon nanotubes containing vacancies were investigated using first-principles and non-equilibrium Green’s function techniques. Reconstructed mono- and trivacancies, containing carbon atoms with unsaturated bonds, behave like quasi-localized magnetic impurities. However, in conventional ab initio simulations, these magnetic defects were artificially repeated periodically (super-cell method) and were thus incorrectly coupled by long range interactions. Consequently, a technique based on an open system with an isolated magnetic impurity was used here to accurately describe the local magnetic properties of these defects, revealing spin-dependent conductances in tubes, which could be exploited in spintronic nanodevices.

Spin Transport in Carbon Nanotubes with Magnetic Vacancy-Defects. Z.Zanolli, J.C.Charlier: Physical Review B, 2010, 81[16], 165406