Coverage and strain dependent magnetization of titanium-coated carbon nanotubes

Abstract

First-principles, spin-relaxed pseudopotential plane wave calculations show that Ti atoms can form a continuous coating of carbon nanotubes at different amounts of coverage. Fully relaxed geometry has a complex but regular atomic structure. The semiconducting tube becomes ferromagnetic metal with high quantum conductance. However, the magnetic properties of Ti- coated tubes depend strongly on the geometry, amount of Ti coverage and also on the elastic deformation of the tube. While the magnetic moment can be pronounced significantly by the positive axial strain, it can decrease dramatically upon the adsorption of additional Ti atoms to those already covering the nanotube. Besides, the electronic structure and the spin-polarization near the Fermi level can also be modified by radial strain.