Magnetism in zigzag and armchair CuO nanotubes: Ab-initio study

• DFT analysis performed for zigzag and armchair CuO nanotubes.
• Band structure and DOS profile shows metallic nature of these nanotubes.
• Binding energy of these (zigzag and armchair) nanotubes increases with diameter.
• Calculated total magnetic moment decreases show inverse relationship with diameter.

The structural stability, electronic band structure and magnetic properties of zigzag (4≤n≤12) and armchair (3≤n≤8) copper oxide nanotubes have been analyzed by employing a standard Density Functional Theory based ab-intio approach using spin polarized generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. The binding energy of both zigzag as well as armchair CuO nanotubes increases with increasing diameter. Whereas, calculated total magnetic moment decreases with increasing diameter. Among the considered chiralities, (5, 5) armchair (diameter 9.08 Å) and (9, 0) zigzag (diameter 9.47 Å) CuO nanotubes show highest degree of spin polarization, however total magnetic moment is found to be highest for (4, 0) zigzag and (3, 3) armchair CuO nanotubes. The computed electronic properties of considered CuO Nanotube, confirms the metallic nature of these nanotubes.