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

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.

Graphical abstractBy using DFT calculations, electronic and magnetic properties of transition metals atomic chains wrapped in the single walled and double walled BeO nanotubes are investigated.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The combining processes of all TM chain @ BeONTs are exothermic. ► TM chains @ BeONTs have metallic character with spin polarization and magnetic moment. ► TM atomic chains @ SWBeONTs systems are more stable than TM atomic chains @ DWBeONTs. ► The maximum polarization is belongs to TM chain @ DWBeONT.