Native point defects in CaCu3Ti4O12

Abstract

We report first principles computations on native point defects in CCTO. Vacancies present a general high formation energy, their concentration never exceed 1016 cm−3. Oxygen vacancies present stable positive charge states and are thus able to act as donor. Copper vacancies present instead stable negative charge states and are thus potential native acceptors for the material. As to anti-sites, the CuCa defect results to be the energetically favorite in most of the possible conditions, and may reach concentrations as high as 1019 cm−3.