Iron oxide doped boron nitride nanotubes: structural and magnetic properties

Abstract

A first-principles formalism is employed to investigate the interaction of iron oxide (FeO) with a boron nitride (BN) nanotube. The stable structure of the FeO-nanotube has Fe atoms binding N atoms, with bond length of roughly $\sim$2.1 \AA, and binding between O and B atoms, with bond length of 1.55 \AA. In case of small FeO concentrations, the total magnetic moment is (4$\mu_{Bohr}$) times the number of Fe atoms in the unit cell and it is energetically favorable to FeO units to aggregate rather than randomly bind to the tube. As a larger FeO concentration case, we study a BN nanotube fully covered by a single layer of FeO. We found that such a structure has square FeO lattice with Fe-O bond length of 2.11 \AA, similar to that of FeO bulk, and total magnetic moment of 3.94$\mu_{Bohr}$ per Fe atom. Consistently with experimental results, the FeO covered nanotube is a semi-half-metal which can become a half-metal if a small change in the Fermi level is induced. Such a structure may be important in the spintronics context.