Electronic and magnetic properties of Fe, Co and Ni atomic chains encapsulated in BN nanotube bundle

The electronic and magnetic properties of the (6, 6) BN nanotube bundle in the presence of the Fe, Co and Ni atomic chains have been studied by the first principles calculations in the framework of the density functional theory (DFT). Results show that the our systems have ferromagnetic properties. All TM@(6, 6) BNNTs bundle systems are formed endothermically. The spin polarization and the magnetic moment of the system are depend on the position and type of the transition metal atomic chains. The Ni atomic chain has maximum spin polarization and maximum stability.