First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes

The electronic and magnetic properties for a single Fe atom chain wrapped in armchair (n,n)(n,n) boron nitride nanotubes (BNNTs) (4≤n≤64≤n≤6) are investigated through the density functional theory. By increasing the nanotube diameter, the magnetic moments, total magnetic moments and spin polarization of Fe@(n,n) systems are increased. We have calculated the majority and minority density of states (DOS) of armchair Fe@(6,6) BNNT. Our results show that the magnetic moment of the system come mostly from the Fe atom chain. The magnetic moment on an Fe atom, the total magnetic moment and spin polarization decrease by increasing the axial separation of the Fe atom chain for the Fe@(6,6) system. The Fe@(6,6) BNNT can be used in the magnetic nanodevices because of higher magnetic moment and spin polarization.

► The effects of a single Fe atom chain wrapped in armchair BNNTs are investigated. ► By increasing the diameter, the magnetic moments and spin polarization are increased. ► The Fe@(6,6) systems have metallic behavior for both spin up and spin down. ► By increasing the axial separation of an Fe atom, the magnetic moment is decreased. ► The stable configuration is obtained for zero axial separation.