First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

Abstract The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO 3 were studied by using a first-principles plane-wave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO 3 [Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T. Phys Rev B 2003;68:205213]. It was found that the formation energies of the partial Schottky species, V Ti 2 - + V O 2 + and V Ba 2 - + V O 2 + , are the lowest in the oxidized condition. In contrast, as the oxygen chemical potential decreased, namely the reduced condition, the O vacancy becomes dominant in cubic-BaTiO 3 . Concerning the atomic relaxation, it was found that BaTiO 3 and SrTiO 3 show a difference in magnitude. It was also found that the overall vacancy formation energy in BaTiO 3 is higher than that in SrTiO 3 .