SYMMETRY AND CALCULATIONS OF NANOTUBES AND NANOWIRES BASED ON RUTILE AND PEROVSKITE STRUCTURES

摘要

The formalism of line groups is used to analyze the symmetry of nanowires and nanotubes based on rutile TiO_2 and perovskite BaTiO_3. The results of first-principles calculations of these nanostructures are presented and discussed. It is shown that TiO_2 based nanowires are more stable than BaTiO_3-based ones, whereas the latter are more stable than BaTiO_3-based nanotubes with the equal number of formula units per monoperiodic unit cell.