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

✍ Scribed by Hak-Sung Lee; Teruyasu Mizoguchi; Takahisa Yamamoto; Suk-Joong L. Kang; Yuichi Ikuhara

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 165 KB
Volume: 55
Category: Article
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2007.07.054

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✦ Synopsis

The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO 3 were studied by using a first-principles planewave-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,

O , 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 .

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