Abstract

We report a first-principles investigation on the mechanical and magnetic properties of the compound of a single Fe3C cluster and single walled carbon nanotubes (SWNT) under uniaxial tensile stress. We find that the external tensile strain can induce a remarkably magnetic phase transition in the Fe3C-SWNT compounds. The results on geometrical and electronic structure suggest that the strong Fe-SWNT interaction plays an important role in determining the magnetic properties of the compounds.

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