First principle study of the structural, electronic and magnetic properties of Fe, Co, Ni atomic nanochains encapsulated in single walled and double walled beryllium oxygen nanotubes

摘要

By using first-principles calculations within the density function theory, the structural, electronic and magnetic properties of transition metals TM (TM=Fe, Co and Ni) atomic chains wrapped in the single walled and double walled BeO nanotubes are investigated. It is found that all these TM chains @ BeONTs systems are ferromagnetic (FM) and a spin splitting between spin up and down is observed. The high magnetic moment and spin polarization of the TM @ BeONTs systems imply that it can be used as magnetic nanostructure and future applications in permanent magnetism, magnetic recording, and spintronics.